0s autopkgtest [21:35:10]: starting date and time: 2025-03-15 21:35:10+0000 0s autopkgtest [21:35:10]: git checkout: 325255d2 Merge branch 'pin-any-arch' into 'ubuntu/production' 0s autopkgtest [21:35:10]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.ak5d3d4u/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:glibc --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=glibc/2.41-1ubuntu2 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@lcy02-5.secgroup --name adt-plucky-amd64-pycifrw-20250315-213510-juju-7f2275-prod-proposed-migration-environment-15-381327f2-ece2-417e-8b9b-2279d9488a3d --image adt/ubuntu-plucky-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-proposed-migration -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 46s autopkgtest [21:35:56]: testbed dpkg architecture: amd64 46s autopkgtest [21:35:56]: testbed apt version: 2.9.31ubuntu1 46s autopkgtest [21:35:56]: @@@@@@@@@@@@@@@@@@@@ test bed setup 46s autopkgtest [21:35:56]: testbed release detected to be: None 47s autopkgtest [21:35:57]: updating testbed package index (apt update) 47s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [126 kB] 47s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 47s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 47s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 47s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [14.5 kB] 47s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [369 kB] 47s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [44.1 kB] 47s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 Packages [85.7 kB] 47s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main i386 Packages [67.4 kB] 47s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 c-n-f Metadata [1852 B] 47s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/restricted amd64 c-n-f Metadata [116 B] 47s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/universe i386 Packages [174 kB] 47s Get:13 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 Packages [342 kB] 47s Get:14 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 c-n-f Metadata [15.3 kB] 47s Get:15 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse i386 Packages [8544 B] 47s Get:16 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 Packages [16.1 kB] 47s Get:17 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 c-n-f Metadata [628 B] 47s Fetched 1265 kB in 0s (5869 kB/s) 48s Reading package lists... 48s + lsb_release --codename --short 48s + RELEASE=plucky 48s + cat 48s + [ plucky != trusty ] 48s + DEBIAN_FRONTEND=noninteractive eatmydata apt-get -y --allow-downgrades -o Dpkg::Options::=--force-confnew dist-upgrade 48s Reading package lists... 49s Building dependency tree... 49s Reading state information... 49s Calculating upgrade... 49s Calculating upgrade... 50s The following package was automatically installed and is no longer required: 50s libnl-genl-3-200 50s Use 'sudo apt autoremove' to remove it. 50s The following NEW packages will be installed: 50s bpftool libdebuginfod-common libdebuginfod1t64 linux-headers-6.14.0-10 50s linux-headers-6.14.0-10-generic linux-image-6.14.0-10-generic 50s linux-modules-6.14.0-10-generic linux-modules-extra-6.14.0-10-generic 50s linux-perf linux-tools-6.14.0-10 linux-tools-6.14.0-10-generic pnp.ids 50s The following packages will be upgraded: 50s apparmor apt apt-utils binutils binutils-common binutils-x86-64-linux-gnu 50s cloud-init cloud-init-base curl dosfstools fwupd gir1.2-girepository-2.0 50s gir1.2-glib-2.0 htop hwdata libapparmor1 libapt-pkg7.0 libaudit-common 50s libaudit1 libbinutils libbrotli1 libcap-ng0 libctf-nobfd0 libctf0 50s libcurl3t64-gnutls libcurl4t64 libestr0 libfwupd3 libgirepository-1.0-1 50s libglib2.0-0t64 libglib2.0-data libgprofng0 libjemalloc2 liblz4-1 liblzma5 50s libmm-glib0 libncurses6 libncursesw6 libnl-3-200 libnl-genl-3-200 50s libnl-route-3-200 libpci3 libpython3-stdlib libpython3.13 50s libpython3.13-minimal libpython3.13-stdlib libselinux1 libsframe1 50s libsqlite3-0 libtinfo6 libxml2 linux-firmware linux-generic 50s linux-headers-generic linux-headers-virtual linux-image-generic 50s linux-image-virtual linux-libc-dev linux-tools-common linux-virtual 50s media-types ncurses-base ncurses-bin ncurses-term pci.ids pciutils 50s pinentry-curses python-apt-common python3 python3-apt python3-cffi-backend 50s python3-dbus python3-gi python3-jinja2 python3-lazr.uri python3-markupsafe 50s python3-minimal python3-systemd python3-yaml python3.13 python3.13-gdbm 50s python3.13-minimal rsync rsyslog strace xz-utils 50s 86 upgraded, 12 newly installed, 0 to remove and 0 not upgraded. 50s Need to get 807 MB of archives. 50s After this operation, 326 MB of additional disk space will be used. 50s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 ncurses-bin amd64 6.5+20250216-2 [194 kB] 50s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 ncurses-base all 6.5+20250216-2 [25.9 kB] 50s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 ncurses-term all 6.5+20250216-2 [276 kB] 50s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 liblz4-1 amd64 1.10.0-4 [66.4 kB] 50s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 liblzma5 amd64 5.6.4-1 [157 kB] 50s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 libapt-pkg7.0 amd64 2.9.33 [1138 kB] 50s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 apt amd64 2.9.33 [1439 kB] 50s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 apt-utils amd64 2.9.33 [222 kB] 50s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-minimal amd64 3.13.2-2 [27.7 kB] 50s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 python3 amd64 3.13.2-2 [24.0 kB] 50s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13 amd64 3.13.2-2 [2341 kB] 50s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 media-types all 13.0.0 [29.9 kB] 50s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 libncurses6 amd64 6.5+20250216-2 [126 kB] 50s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 libncursesw6 amd64 6.5+20250216-2 [165 kB] 50s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libtinfo6 amd64 6.5+20250216-2 [119 kB] 50s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libsqlite3-0 amd64 3.46.1-2 [715 kB] 50s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13 amd64 3.13.2-2 [735 kB] 50s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-minimal amd64 3.13.2-2 [2365 kB] 50s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13-minimal amd64 3.13.2-2 [883 kB] 50s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13-stdlib amd64 3.13.2-2 [2066 kB] 50s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3-stdlib amd64 3.13.2-2 [10.4 kB] 50s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 rsync amd64 3.4.1+ds1-3 [482 kB] 50s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 libdebuginfod-common all 0.192-4 [15.4 kB] 50s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 libaudit-common all 1:4.0.2-2ubuntu2 [6628 B] 50s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 libcap-ng0 amd64 0.8.5-4build1 [15.6 kB] 50s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 libaudit1 amd64 1:4.0.2-2ubuntu2 [54.0 kB] 50s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 libselinux1 amd64 3.7-3ubuntu3 [87.3 kB] 50s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 gir1.2-girepository-2.0 amd64 1.83.4-1 [25.3 kB] 50s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 gir1.2-glib-2.0 amd64 2.84.0-1 [184 kB] 50s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 libglib2.0-0t64 amd64 2.84.0-1 [1669 kB] 50s Get:31 http://ftpmaster.internal/ubuntu plucky/main amd64 libgirepository-1.0-1 amd64 1.83.4-1 [89.5 kB] 50s Get:32 http://ftpmaster.internal/ubuntu plucky/main amd64 libapparmor1 amd64 4.1.0~beta5-0ubuntu8 [55.0 kB] 50s Get:33 http://ftpmaster.internal/ubuntu plucky/main amd64 libestr0 amd64 0.1.11-2 [8340 B] 50s Get:34 http://ftpmaster.internal/ubuntu plucky/main amd64 libglib2.0-data all 2.84.0-1 [53.0 kB] 50s Get:35 http://ftpmaster.internal/ubuntu plucky/main amd64 libxml2 amd64 2.12.7+dfsg+really2.9.14-0.2ubuntu5 [772 kB] 50s Get:36 http://ftpmaster.internal/ubuntu plucky/main amd64 python-apt-common all 2.9.9build1 [21.3 kB] 50s Get:37 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-apt amd64 2.9.9build1 [172 kB] 50s Get:38 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-cffi-backend amd64 1.17.1-2build2 [96.6 kB] 50s Get:39 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-dbus amd64 1.3.2-5build5 [102 kB] 50s Get:40 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-gi amd64 3.50.0-4build1 [252 kB] 50s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-yaml amd64 6.0.2-1build2 [144 kB] 50s Get:42 http://ftpmaster.internal/ubuntu plucky/main amd64 rsyslog amd64 8.2412.0-2ubuntu2 [555 kB] 50s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 apparmor amd64 4.1.0~beta5-0ubuntu8 [701 kB] 50s Get:44 http://ftpmaster.internal/ubuntu plucky/main amd64 dosfstools amd64 4.2-1.2 [95.0 kB] 50s Get:45 http://ftpmaster.internal/ubuntu plucky/main amd64 libnl-genl-3-200 amd64 3.7.0-1 [12.2 kB] 50s Get:46 http://ftpmaster.internal/ubuntu plucky/main amd64 libnl-route-3-200 amd64 3.7.0-1 [191 kB] 50s Get:47 http://ftpmaster.internal/ubuntu plucky/main amd64 libnl-3-200 amd64 3.7.0-1 [64.9 kB] 50s Get:48 http://ftpmaster.internal/ubuntu plucky/main amd64 pci.ids all 0.0~2025.03.09-1 [285 kB] 50s Get:49 http://ftpmaster.internal/ubuntu plucky/main amd64 pciutils amd64 1:3.13.0-2 [110 kB] 50s Get:50 http://ftpmaster.internal/ubuntu plucky/main amd64 libpci3 amd64 1:3.13.0-2 [39.8 kB] 50s Get:51 http://ftpmaster.internal/ubuntu plucky/main amd64 strace amd64 6.13+ds-1ubuntu1 [622 kB] 50s Get:52 http://ftpmaster.internal/ubuntu plucky/main amd64 xz-utils amd64 5.6.4-1 [278 kB] 50s Get:53 http://ftpmaster.internal/ubuntu plucky/main amd64 libgprofng0 amd64 2.44-3ubuntu1 [886 kB] 50s Get:54 http://ftpmaster.internal/ubuntu plucky/main amd64 libctf0 amd64 2.44-3ubuntu1 [96.5 kB] 50s Get:55 http://ftpmaster.internal/ubuntu plucky/main amd64 libctf-nobfd0 amd64 2.44-3ubuntu1 [98.9 kB] 50s Get:56 http://ftpmaster.internal/ubuntu plucky/main amd64 binutils-x86-64-linux-gnu amd64 2.44-3ubuntu1 [1108 kB] 50s Get:57 http://ftpmaster.internal/ubuntu plucky/main amd64 libbinutils amd64 2.44-3ubuntu1 [585 kB] 50s Get:58 http://ftpmaster.internal/ubuntu plucky/main amd64 binutils amd64 2.44-3ubuntu1 [208 kB] 50s Get:59 http://ftpmaster.internal/ubuntu plucky/main amd64 binutils-common amd64 2.44-3ubuntu1 [215 kB] 50s Get:60 http://ftpmaster.internal/ubuntu plucky/main amd64 libsframe1 amd64 2.44-3ubuntu1 [14.8 kB] 50s Get:61 http://ftpmaster.internal/ubuntu plucky/main amd64 hwdata all 0.393-3 [1562 B] 50s Get:62 http://ftpmaster.internal/ubuntu plucky/main amd64 pnp.ids all 0.393-3 [29.5 kB] 50s Get:63 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-tools-common all 6.14.0-10.10 [295 kB] 50s Get:64 http://ftpmaster.internal/ubuntu plucky/main amd64 bpftool amd64 7.6.0+6.14.0-10.10 [1147 kB] 50s Get:65 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-markupsafe amd64 2.1.5-1build4 [13.4 kB] 50s Get:66 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-jinja2 all 3.1.5-2ubuntu1 [109 kB] 50s Get:67 http://ftpmaster.internal/ubuntu plucky/main amd64 cloud-init-base all 25.1-0ubuntu3 [616 kB] 50s Get:68 http://ftpmaster.internal/ubuntu plucky/main amd64 libbrotli1 amd64 1.1.0-2build4 [365 kB] 50s Get:69 http://ftpmaster.internal/ubuntu plucky/main amd64 curl amd64 8.12.1-3ubuntu1 [258 kB] 50s Get:70 http://ftpmaster.internal/ubuntu plucky/main amd64 libcurl4t64 amd64 8.12.1-3ubuntu1 [437 kB] 50s Get:71 http://ftpmaster.internal/ubuntu plucky/main amd64 libcurl3t64-gnutls amd64 8.12.1-3ubuntu1 [432 kB] 50s Get:72 http://ftpmaster.internal/ubuntu plucky/main amd64 fwupd amd64 2.0.6-4 [5408 kB] 50s Get:73 http://ftpmaster.internal/ubuntu plucky/main amd64 libfwupd3 amd64 2.0.6-4 [136 kB] 50s Get:74 http://ftpmaster.internal/ubuntu plucky/main amd64 libmm-glib0 amd64 1.23.4-0ubuntu3 [251 kB] 50s Get:75 http://ftpmaster.internal/ubuntu plucky/main amd64 htop amd64 3.4.0-2 [195 kB] 50s Get:76 http://ftpmaster.internal/ubuntu plucky/main amd64 libdebuginfod1t64 amd64 0.192-4 [21.0 kB] 50s Get:77 http://ftpmaster.internal/ubuntu plucky/main amd64 libjemalloc2 amd64 5.3.0-3 [277 kB] 50s Get:78 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-firmware amd64 20250310.git9e1370d3-0ubuntu1 [571 MB] 55s Get:79 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-modules-6.14.0-10-generic amd64 6.14.0-10.10 [41.2 MB] 55s Get:80 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-image-6.14.0-10-generic amd64 6.14.0-10.10 [15.3 MB] 55s Get:81 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-modules-extra-6.14.0-10-generic amd64 6.14.0-10.10 [120 MB] 56s Get:82 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-generic amd64 6.14.0-10.10 [1730 B] 56s Get:83 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-image-generic amd64 6.14.0-10.10 [11.1 kB] 56s Get:84 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-virtual amd64 6.14.0-10.10 [1722 B] 56s Get:85 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-image-virtual amd64 6.14.0-10.10 [11.1 kB] 56s Get:86 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-headers-virtual amd64 6.14.0-10.10 [1642 B] 56s Get:87 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-headers-6.14.0-10 all 6.14.0-10.10 [14.2 MB] 56s Get:88 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-headers-6.14.0-10-generic amd64 6.14.0-10.10 [3915 kB] 56s Get:89 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-headers-generic amd64 6.14.0-10.10 [11.0 kB] 56s Get:90 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-libc-dev amd64 6.14.0-10.10 [1723 kB] 56s Get:91 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-perf amd64 6.14.0-10.10 [4122 kB] 56s Get:92 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-tools-6.14.0-10 amd64 6.14.0-10.10 [1394 kB] 56s Get:93 http://ftpmaster.internal/ubuntu plucky/main amd64 linux-tools-6.14.0-10-generic amd64 6.14.0-10.10 [830 B] 56s Get:94 http://ftpmaster.internal/ubuntu plucky/main amd64 pinentry-curses amd64 1.3.1-2ubuntu3 [42.3 kB] 56s Get:95 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-lazr.uri all 1.0.6-6 [13.7 kB] 56s Get:96 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-systemd amd64 235-1build6 [43.9 kB] 56s Get:97 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-gdbm amd64 3.13.2-2 [31.9 kB] 56s Get:98 http://ftpmaster.internal/ubuntu plucky/main amd64 cloud-init all 25.1-0ubuntu3 [2100 B] 57s Preconfiguring packages ... 57s Fetched 807 MB in 7s (121 MB/s) 57s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 57s Preparing to unpack .../ncurses-bin_6.5+20250216-2_amd64.deb ... 57s Unpacking ncurses-bin (6.5+20250216-2) over (6.5+20250216-1) ... 57s Setting up ncurses-bin (6.5+20250216-2) ... 58s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 58s Preparing to unpack .../ncurses-base_6.5+20250216-2_all.deb ... 58s Unpacking ncurses-base (6.5+20250216-2) over (6.5+20250216-1) ... 58s Setting up ncurses-base (6.5+20250216-2) ... 58s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 58s Preparing to unpack .../ncurses-term_6.5+20250216-2_all.deb ... 58s Unpacking ncurses-term (6.5+20250216-2) over (6.5+20250216-1) ... 58s Preparing to unpack .../liblz4-1_1.10.0-4_amd64.deb ... 58s Unpacking liblz4-1:amd64 (1.10.0-4) over (1.10.0-3) ... 58s Setting up liblz4-1:amd64 (1.10.0-4) ... 58s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 58s Preparing to unpack .../liblzma5_5.6.4-1_amd64.deb ... 58s Unpacking liblzma5:amd64 (5.6.4-1) over (5.6.3-1) ... 58s Setting up liblzma5:amd64 (5.6.4-1) ... 59s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 59s Preparing to unpack .../libapt-pkg7.0_2.9.33_amd64.deb ... 59s Unpacking libapt-pkg7.0:amd64 (2.9.33) over (2.9.31ubuntu1) ... 59s Setting up libapt-pkg7.0:amd64 (2.9.33) ... 59s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 59s Preparing to unpack .../archives/apt_2.9.33_amd64.deb ... 59s Unpacking apt (2.9.33) over (2.9.31ubuntu1) ... 59s Setting up apt (2.9.33) ... 60s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 60s Preparing to unpack .../apt-utils_2.9.33_amd64.deb ... 60s Unpacking apt-utils (2.9.33) over (2.9.31ubuntu1) ... 60s Preparing to unpack .../python3-minimal_3.13.2-2_amd64.deb ... 60s Unpacking python3-minimal (3.13.2-2) over (3.13.2-1) ... 60s Setting up python3-minimal (3.13.2-2) ... 60s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 60s Preparing to unpack .../0-python3_3.13.2-2_amd64.deb ... 60s Unpacking python3 (3.13.2-2) over (3.13.2-1) ... 60s Preparing to unpack .../1-libpython3.13_3.13.2-2_amd64.deb ... 60s Unpacking libpython3.13:amd64 (3.13.2-2) over (3.13.2-1) ... 60s Preparing to unpack .../2-media-types_13.0.0_all.deb ... 60s Unpacking media-types (13.0.0) over (12.0.0) ... 60s Preparing to unpack .../3-libncurses6_6.5+20250216-2_amd64.deb ... 60s Unpacking libncurses6:amd64 (6.5+20250216-2) over (6.5+20250216-1) ... 61s Preparing to unpack .../4-libncursesw6_6.5+20250216-2_amd64.deb ... 61s Unpacking libncursesw6:amd64 (6.5+20250216-2) over (6.5+20250216-1) ... 61s Preparing to unpack .../5-libtinfo6_6.5+20250216-2_amd64.deb ... 61s Unpacking libtinfo6:amd64 (6.5+20250216-2) over (6.5+20250216-1) ... 61s Setting up libtinfo6:amd64 (6.5+20250216-2) ... 61s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109138 files and directories currently installed.) 61s Preparing to unpack .../0-libsqlite3-0_3.46.1-2_amd64.deb ... 61s Unpacking libsqlite3-0:amd64 (3.46.1-2) over (3.46.1-1) ... 61s Preparing to unpack .../1-python3.13_3.13.2-2_amd64.deb ... 61s Unpacking python3.13 (3.13.2-2) over (3.13.2-1) ... 61s Preparing to unpack .../2-python3.13-minimal_3.13.2-2_amd64.deb ... 61s Unpacking python3.13-minimal (3.13.2-2) over (3.13.2-1) ... 61s Preparing to unpack .../3-libpython3.13-minimal_3.13.2-2_amd64.deb ... 61s Unpacking libpython3.13-minimal:amd64 (3.13.2-2) over (3.13.2-1) ... 61s Preparing to unpack .../4-libpython3.13-stdlib_3.13.2-2_amd64.deb ... 61s Unpacking libpython3.13-stdlib:amd64 (3.13.2-2) over (3.13.2-1) ... 61s Preparing to unpack .../5-libpython3-stdlib_3.13.2-2_amd64.deb ... 61s Unpacking libpython3-stdlib:amd64 (3.13.2-2) over (3.13.2-1) ... 61s Preparing to unpack .../6-rsync_3.4.1+ds1-3_amd64.deb ... 61s Unpacking rsync (3.4.1+ds1-3) over (3.4.1-0syncable1) ... 61s Selecting previously unselected package libdebuginfod-common. 61s Preparing to unpack .../7-libdebuginfod-common_0.192-4_all.deb ... 61s Unpacking libdebuginfod-common (0.192-4) ... 62s Preparing to unpack .../8-libaudit-common_1%3a4.0.2-2ubuntu2_all.deb ... 62s Unpacking libaudit-common (1:4.0.2-2ubuntu2) over (1:4.0.2-2ubuntu1) ... 62s Setting up libaudit-common (1:4.0.2-2ubuntu2) ... 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109147 files and directories currently installed.) 62s Preparing to unpack .../libcap-ng0_0.8.5-4build1_amd64.deb ... 62s Unpacking libcap-ng0:amd64 (0.8.5-4build1) over (0.8.5-4) ... 62s Setting up libcap-ng0:amd64 (0.8.5-4build1) ... 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109147 files and directories currently installed.) 62s Preparing to unpack .../libaudit1_1%3a4.0.2-2ubuntu2_amd64.deb ... 62s Unpacking libaudit1:amd64 (1:4.0.2-2ubuntu2) over (1:4.0.2-2ubuntu1) ... 62s Setting up libaudit1:amd64 (1:4.0.2-2ubuntu2) ... 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109147 files and directories currently installed.) 62s Preparing to unpack .../libselinux1_3.7-3ubuntu3_amd64.deb ... 62s Unpacking libselinux1:amd64 (3.7-3ubuntu3) over (3.7-3ubuntu2) ... 62s Setting up libselinux1:amd64 (3.7-3ubuntu3) ... 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 109147 files and directories currently installed.) 62s Preparing to unpack .../00-gir1.2-girepository-2.0_1.83.4-1_amd64.deb ... 62s Unpacking gir1.2-girepository-2.0:amd64 (1.83.4-1) over (1.82.0-4) ... 62s Preparing to unpack .../01-gir1.2-glib-2.0_2.84.0-1_amd64.deb ... 62s Unpacking gir1.2-glib-2.0:amd64 (2.84.0-1) over (2.83.5-1) ... 62s Preparing to unpack .../02-libglib2.0-0t64_2.84.0-1_amd64.deb ... 62s Unpacking libglib2.0-0t64:amd64 (2.84.0-1) over (2.83.5-1) ... 62s Preparing to unpack .../03-libgirepository-1.0-1_1.83.4-1_amd64.deb ... 62s Unpacking libgirepository-1.0-1:amd64 (1.83.4-1) over (1.82.0-4) ... 62s Preparing to unpack .../04-libapparmor1_4.1.0~beta5-0ubuntu8_amd64.deb ... 62s Unpacking libapparmor1:amd64 (4.1.0~beta5-0ubuntu8) over (4.1.0~beta5-0ubuntu6) ... 62s Preparing to unpack .../05-libestr0_0.1.11-2_amd64.deb ... 62s Unpacking libestr0:amd64 (0.1.11-2) over (0.1.11-1build1) ... 62s Preparing to unpack .../06-libglib2.0-data_2.84.0-1_all.deb ... 62s Unpacking libglib2.0-data (2.84.0-1) over (2.83.5-1) ... 62s Preparing to unpack .../07-libxml2_2.12.7+dfsg+really2.9.14-0.2ubuntu5_amd64.deb ... 62s Unpacking libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2ubuntu5) over (2.12.7+dfsg+really2.9.14-0.2ubuntu4) ... 62s Preparing to unpack .../08-python-apt-common_2.9.9build1_all.deb ... 62s Unpacking python-apt-common (2.9.9build1) over (2.9.9) ... 62s Preparing to unpack .../09-python3-apt_2.9.9build1_amd64.deb ... 63s Unpacking python3-apt (2.9.9build1) over (2.9.9) ... 63s Preparing to unpack .../10-python3-cffi-backend_1.17.1-2build2_amd64.deb ... 63s Unpacking python3-cffi-backend:amd64 (1.17.1-2build2) over (1.17.1-2build1) ... 63s Preparing to unpack .../11-python3-dbus_1.3.2-5build5_amd64.deb ... 63s Unpacking python3-dbus (1.3.2-5build5) over (1.3.2-5build4) ... 63s Preparing to unpack .../12-python3-gi_3.50.0-4build1_amd64.deb ... 63s Unpacking python3-gi (3.50.0-4build1) over (3.50.0-4) ... 63s Preparing to unpack .../13-python3-yaml_6.0.2-1build2_amd64.deb ... 63s Unpacking python3-yaml (6.0.2-1build2) over (6.0.2-1build1) ... 63s Preparing to unpack .../14-rsyslog_8.2412.0-2ubuntu2_amd64.deb ... 63s Unpacking rsyslog (8.2412.0-2ubuntu2) over (8.2412.0-2ubuntu1) ... 63s Preparing to unpack .../15-apparmor_4.1.0~beta5-0ubuntu8_amd64.deb ... 64s Unpacking apparmor (4.1.0~beta5-0ubuntu8) over (4.1.0~beta5-0ubuntu6) ... 65s Preparing to unpack .../16-dosfstools_4.2-1.2_amd64.deb ... 65s Unpacking dosfstools (4.2-1.2) over (4.2-1.1build1) ... 65s Preparing to unpack .../17-libnl-genl-3-200_3.7.0-1_amd64.deb ... 65s Unpacking libnl-genl-3-200:amd64 (3.7.0-1) over (3.7.0-0.3build2) ... 65s Preparing to unpack .../18-libnl-route-3-200_3.7.0-1_amd64.deb ... 65s Unpacking libnl-route-3-200:amd64 (3.7.0-1) over (3.7.0-0.3build2) ... 65s Preparing to unpack .../19-libnl-3-200_3.7.0-1_amd64.deb ... 65s Unpacking libnl-3-200:amd64 (3.7.0-1) over (3.7.0-0.3build2) ... 65s Preparing to unpack .../20-pci.ids_0.0~2025.03.09-1_all.deb ... 65s Unpacking pci.ids (0.0~2025.03.09-1) over (0.0~2025.02.12-1) ... 65s Preparing to unpack .../21-pciutils_1%3a3.13.0-2_amd64.deb ... 65s Unpacking pciutils (1:3.13.0-2) over (1:3.13.0-1) ... 65s Preparing to unpack .../22-libpci3_1%3a3.13.0-2_amd64.deb ... 65s Unpacking libpci3:amd64 (1:3.13.0-2) over (1:3.13.0-1) ... 65s Preparing to unpack .../23-strace_6.13+ds-1ubuntu1_amd64.deb ... 65s Unpacking strace (6.13+ds-1ubuntu1) over (6.11-0ubuntu1) ... 65s Preparing to unpack .../24-xz-utils_5.6.4-1_amd64.deb ... 65s Unpacking xz-utils (5.6.4-1) over (5.6.3-1) ... 65s Preparing to unpack .../25-libgprofng0_2.44-3ubuntu1_amd64.deb ... 65s Unpacking libgprofng0:amd64 (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 65s Preparing to unpack .../26-libctf0_2.44-3ubuntu1_amd64.deb ... 65s Unpacking libctf0:amd64 (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 65s Preparing to unpack .../27-libctf-nobfd0_2.44-3ubuntu1_amd64.deb ... 65s Unpacking libctf-nobfd0:amd64 (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 65s Preparing to unpack .../28-binutils-x86-64-linux-gnu_2.44-3ubuntu1_amd64.deb ... 65s Unpacking binutils-x86-64-linux-gnu (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 65s Preparing to unpack .../29-libbinutils_2.44-3ubuntu1_amd64.deb ... 65s Unpacking libbinutils:amd64 (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 66s Preparing to unpack .../30-binutils_2.44-3ubuntu1_amd64.deb ... 66s Unpacking binutils (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 66s Preparing to unpack .../31-binutils-common_2.44-3ubuntu1_amd64.deb ... 66s Unpacking binutils-common:amd64 (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 66s Preparing to unpack .../32-libsframe1_2.44-3ubuntu1_amd64.deb ... 66s Unpacking libsframe1:amd64 (2.44-3ubuntu1) over (2.44-2ubuntu1) ... 66s Preparing to unpack .../33-hwdata_0.393-3_all.deb ... 66s Unpacking hwdata (0.393-3) over (0.393-1) ... 66s Selecting previously unselected package pnp.ids. 66s Preparing to unpack .../34-pnp.ids_0.393-3_all.deb ... 66s Unpacking pnp.ids (0.393-3) ... 66s Preparing to unpack .../35-linux-tools-common_6.14.0-10.10_all.deb ... 66s Unpacking linux-tools-common (6.14.0-10.10) over (6.12.0-16.16) ... 66s Selecting previously unselected package bpftool. 66s Preparing to unpack .../36-bpftool_7.6.0+6.14.0-10.10_amd64.deb ... 66s Unpacking bpftool (7.6.0+6.14.0-10.10) ... 66s Preparing to unpack .../37-python3-markupsafe_2.1.5-1build4_amd64.deb ... 66s Unpacking python3-markupsafe (2.1.5-1build4) over (2.1.5-1build3) ... 66s Preparing to unpack .../38-python3-jinja2_3.1.5-2ubuntu1_all.deb ... 66s Unpacking python3-jinja2 (3.1.5-2ubuntu1) over (3.1.5-2) ... 66s Preparing to unpack .../39-cloud-init-base_25.1-0ubuntu3_all.deb ... 66s Unpacking cloud-init-base (25.1-0ubuntu3) over (25.1-0ubuntu2) ... 66s Preparing to unpack .../40-libbrotli1_1.1.0-2build4_amd64.deb ... 66s Unpacking libbrotli1:amd64 (1.1.0-2build4) over (1.1.0-2build3) ... 67s Preparing to unpack .../41-curl_8.12.1-3ubuntu1_amd64.deb ... 67s Unpacking curl (8.12.1-3ubuntu1) over (8.12.1-2ubuntu1) ... 67s Preparing to unpack .../42-libcurl4t64_8.12.1-3ubuntu1_amd64.deb ... 67s Unpacking libcurl4t64:amd64 (8.12.1-3ubuntu1) over (8.12.1-2ubuntu1) ... 67s Preparing to unpack .../43-libcurl3t64-gnutls_8.12.1-3ubuntu1_amd64.deb ... 67s Unpacking libcurl3t64-gnutls:amd64 (8.12.1-3ubuntu1) over (8.12.1-2ubuntu1) ... 67s Preparing to unpack .../44-fwupd_2.0.6-4_amd64.deb ... 67s Unpacking fwupd (2.0.6-4) over (2.0.6-3) ... 67s Preparing to unpack .../45-libfwupd3_2.0.6-4_amd64.deb ... 67s Unpacking libfwupd3:amd64 (2.0.6-4) over (2.0.6-3) ... 67s Preparing to unpack .../46-libmm-glib0_1.23.4-0ubuntu3_amd64.deb ... 67s Unpacking libmm-glib0:amd64 (1.23.4-0ubuntu3) over (1.23.4-0ubuntu2) ... 67s Preparing to unpack .../47-htop_3.4.0-2_amd64.deb ... 67s Unpacking htop (3.4.0-2) over (3.3.0-5) ... 67s Selecting previously unselected package libdebuginfod1t64:amd64. 67s Preparing to unpack .../48-libdebuginfod1t64_0.192-4_amd64.deb ... 67s Unpacking libdebuginfod1t64:amd64 (0.192-4) ... 67s Preparing to unpack .../49-libjemalloc2_5.3.0-3_amd64.deb ... 67s Unpacking libjemalloc2:amd64 (5.3.0-3) over (5.3.0-2build1) ... 67s Preparing to unpack .../50-linux-firmware_20250310.git9e1370d3-0ubuntu1_amd64.deb ... 67s Unpacking linux-firmware (20250310.git9e1370d3-0ubuntu1) over (20250204.git0fd450ee-0ubuntu1) ... 71s Selecting previously unselected package linux-modules-6.14.0-10-generic. 71s Preparing to unpack .../51-linux-modules-6.14.0-10-generic_6.14.0-10.10_amd64.deb ... 71s Unpacking linux-modules-6.14.0-10-generic (6.14.0-10.10) ... 72s Selecting previously unselected package linux-image-6.14.0-10-generic. 72s Preparing to unpack .../52-linux-image-6.14.0-10-generic_6.14.0-10.10_amd64.deb ... 72s Unpacking linux-image-6.14.0-10-generic (6.14.0-10.10) ... 72s Selecting previously unselected package linux-modules-extra-6.14.0-10-generic. 72s Preparing to unpack .../53-linux-modules-extra-6.14.0-10-generic_6.14.0-10.10_amd64.deb ... 72s Unpacking linux-modules-extra-6.14.0-10-generic (6.14.0-10.10) ... 73s Preparing to unpack .../54-linux-generic_6.14.0-10.10_amd64.deb ... 73s Unpacking linux-generic (6.14.0-10.10) over (6.12.0-16.16+2) ... 73s Preparing to unpack .../55-linux-image-generic_6.14.0-10.10_amd64.deb ... 73s Unpacking linux-image-generic (6.14.0-10.10) over (6.12.0-16.16+2) ... 73s Preparing to unpack .../56-linux-virtual_6.14.0-10.10_amd64.deb ... 73s Unpacking linux-virtual (6.14.0-10.10) over (6.12.0-16.16+2) ... 73s Preparing to unpack .../57-linux-image-virtual_6.14.0-10.10_amd64.deb ... 73s Unpacking linux-image-virtual (6.14.0-10.10) over (6.12.0-16.16+2) ... 73s Preparing to unpack .../58-linux-headers-virtual_6.14.0-10.10_amd64.deb ... 73s Unpacking linux-headers-virtual (6.14.0-10.10) over (6.12.0-16.16+2) ... 73s Selecting previously unselected package linux-headers-6.14.0-10. 73s Preparing to unpack .../59-linux-headers-6.14.0-10_6.14.0-10.10_all.deb ... 73s Unpacking linux-headers-6.14.0-10 (6.14.0-10.10) ... 76s Selecting previously unselected package linux-headers-6.14.0-10-generic. 76s Preparing to unpack .../60-linux-headers-6.14.0-10-generic_6.14.0-10.10_amd64.deb ... 76s Unpacking linux-headers-6.14.0-10-generic (6.14.0-10.10) ... 78s Preparing to unpack .../61-linux-headers-generic_6.14.0-10.10_amd64.deb ... 78s Unpacking linux-headers-generic (6.14.0-10.10) over (6.12.0-16.16+2) ... 78s Preparing to unpack .../62-linux-libc-dev_6.14.0-10.10_amd64.deb ... 78s Unpacking linux-libc-dev:amd64 (6.14.0-10.10) over (6.12.0-16.16) ... 78s Selecting previously unselected package linux-perf. 78s Preparing to unpack .../63-linux-perf_6.14.0-10.10_amd64.deb ... 78s Unpacking linux-perf (6.14.0-10.10) ... 78s Selecting previously unselected package linux-tools-6.14.0-10. 78s Preparing to unpack .../64-linux-tools-6.14.0-10_6.14.0-10.10_amd64.deb ... 78s Unpacking linux-tools-6.14.0-10 (6.14.0-10.10) ... 78s Selecting previously unselected package linux-tools-6.14.0-10-generic. 78s Preparing to unpack .../65-linux-tools-6.14.0-10-generic_6.14.0-10.10_amd64.deb ... 78s Unpacking linux-tools-6.14.0-10-generic (6.14.0-10.10) ... 78s Preparing to unpack .../66-pinentry-curses_1.3.1-2ubuntu3_amd64.deb ... 78s Unpacking pinentry-curses (1.3.1-2ubuntu3) over (1.3.1-2ubuntu2) ... 78s Preparing to unpack .../67-python3-lazr.uri_1.0.6-6_all.deb ... 79s Unpacking python3-lazr.uri (1.0.6-6) over (1.0.6-5) ... 79s Preparing to unpack .../68-python3-systemd_235-1build6_amd64.deb ... 79s Unpacking python3-systemd (235-1build6) over (235-1build5) ... 79s Preparing to unpack .../69-python3.13-gdbm_3.13.2-2_amd64.deb ... 79s Unpacking python3.13-gdbm (3.13.2-2) over (3.13.2-1) ... 79s Preparing to unpack .../70-cloud-init_25.1-0ubuntu3_all.deb ... 79s Unpacking cloud-init (25.1-0ubuntu3) over (25.1-0ubuntu2) ... 79s Setting up linux-headers-6.14.0-10 (6.14.0-10.10) ... 79s Setting up media-types (13.0.0) ... 79s Installing new version of config file /etc/mime.types ... 79s Setting up linux-headers-6.14.0-10-generic (6.14.0-10.10) ... 79s Setting up libapparmor1:amd64 (4.1.0~beta5-0ubuntu8) ... 79s Setting up pci.ids (0.0~2025.03.09-1) ... 79s Setting up apt-utils (2.9.33) ... 79s Setting up libdebuginfod-common (0.192-4) ... 79s Setting up linux-firmware (20250310.git9e1370d3-0ubuntu1) ... 79s Setting up bpftool (7.6.0+6.14.0-10.10) ... 79s Setting up libestr0:amd64 (0.1.11-2) ... 79s Setting up libbrotli1:amd64 (1.1.0-2build4) ... 79s Setting up libsqlite3-0:amd64 (3.46.1-2) ... 79s Setting up dosfstools (4.2-1.2) ... 79s Setting up rsyslog (8.2412.0-2ubuntu2) ... 79s info: The user `syslog' is already a member of `adm'. 80s Setting up binutils-common:amd64 (2.44-3ubuntu1) ... 80s Setting up libcurl3t64-gnutls:amd64 (8.12.1-3ubuntu1) ... 80s Setting up linux-libc-dev:amd64 (6.14.0-10.10) ... 80s Setting up libctf-nobfd0:amd64 (2.44-3ubuntu1) ... 80s Setting up linux-headers-generic (6.14.0-10.10) ... 80s Setting up libjemalloc2:amd64 (5.3.0-3) ... 80s Setting up libsframe1:amd64 (2.44-3ubuntu1) ... 80s Setting up libpython3.13-minimal:amd64 (3.13.2-2) ... 80s Setting up apparmor (4.1.0~beta5-0ubuntu8) ... 80s Installing new version of config file /etc/apparmor.d/openvpn ... 82s Reloading AppArmor profiles 83s Setting up libglib2.0-0t64:amd64 (2.84.0-1) ... 83s No schema files found: doing nothing. 83s Setting up libglib2.0-data (2.84.0-1) ... 83s Setting up libncurses6:amd64 (6.5+20250216-2) ... 83s Setting up strace (6.13+ds-1ubuntu1) ... 83s Setting up xz-utils (5.6.4-1) ... 83s Setting up gir1.2-glib-2.0:amd64 (2.84.0-1) ... 83s Setting up linux-modules-6.14.0-10-generic (6.14.0-10.10) ... 86s Setting up libncursesw6:amd64 (6.5+20250216-2) ... 86s Setting up libpci3:amd64 (1:3.13.0-2) ... 86s Setting up python-apt-common (2.9.9build1) ... 86s Setting up libmm-glib0:amd64 (1.23.4-0ubuntu3) ... 86s Setting up pnp.ids (0.393-3) ... 86s Setting up libnl-3-200:amd64 (3.7.0-1) ... 86s Setting up python3.13-minimal (3.13.2-2) ... 86s Setting up libgirepository-1.0-1:amd64 (1.83.4-1) ... 86s Setting up libbinutils:amd64 (2.44-3ubuntu1) ... 86s Setting up libpython3.13-stdlib:amd64 (3.13.2-2) ... 86s Setting up libxml2:amd64 (2.12.7+dfsg+really2.9.14-0.2ubuntu5) ... 86s Setting up rsync (3.4.1+ds1-3) ... 87s rsync.service is a disabled or a static unit not running, not starting it. 87s Setting up python3.13-gdbm (3.13.2-2) ... 87s Setting up libpython3-stdlib:amd64 (3.13.2-2) ... 87s Setting up ncurses-term (6.5+20250216-2) ... 87s Setting up libctf0:amd64 (2.44-3ubuntu1) ... 87s Setting up libpython3.13:amd64 (3.13.2-2) ... 87s Setting up pinentry-curses (1.3.1-2ubuntu3) ... 87s Setting up libdebuginfod1t64:amd64 (0.192-4) ... 87s Setting up linux-headers-virtual (6.14.0-10.10) ... 87s Setting up libcurl4t64:amd64 (8.12.1-3ubuntu1) ... 87s Setting up python3.13 (3.13.2-2) ... 88s Setting up htop (3.4.0-2) ... 88s Setting up linux-image-6.14.0-10-generic (6.14.0-10.10) ... 91s I: /boot/vmlinuz.old is now a symlink to vmlinuz-6.12.0-16-generic 91s I: /boot/initrd.img.old is now a symlink to initrd.img-6.12.0-16-generic 91s I: /boot/vmlinuz is now a symlink to vmlinuz-6.14.0-10-generic 91s I: /boot/initrd.img is now a symlink to initrd.img-6.14.0-10-generic 91s Setting up libfwupd3:amd64 (2.0.6-4) ... 91s Setting up python3 (3.13.2-2) ... 91s Setting up python3-markupsafe (2.1.5-1build4) ... 91s Setting up linux-modules-extra-6.14.0-10-generic (6.14.0-10.10) ... 94s Setting up libnl-route-3-200:amd64 (3.7.0-1) ... 94s Setting up hwdata (0.393-3) ... 94s Setting up python3-jinja2 (3.1.5-2ubuntu1) ... 94s Setting up libgprofng0:amd64 (2.44-3ubuntu1) ... 94s Setting up linux-perf (6.14.0-10.10) ... 94s Setting up gir1.2-girepository-2.0:amd64 (1.83.4-1) ... 94s Setting up python3-gi (3.50.0-4build1) ... 94s Setting up pciutils (1:3.13.0-2) ... 94s Setting up libnl-genl-3-200:amd64 (3.7.0-1) ... 94s Setting up curl (8.12.1-3ubuntu1) ... 94s Setting up linux-image-virtual (6.14.0-10.10) ... 94s Setting up linux-tools-common (6.14.0-10.10) ... 94s Setting up fwupd (2.0.6-4) ... 95s fwupd-refresh.service is a disabled or a static unit not running, not starting it. 95s fwupd.service is a disabled or a static unit not running, not starting it. 95s Setting up python3-systemd (235-1build6) ... 95s Setting up python3-cffi-backend:amd64 (1.17.1-2build2) ... 95s Setting up binutils-x86-64-linux-gnu (2.44-3ubuntu1) ... 95s Setting up linux-image-generic (6.14.0-10.10) ... 95s Setting up python3-dbus (1.3.2-5build5) ... 95s Setting up linux-tools-6.14.0-10 (6.14.0-10.10) ... 95s Setting up linux-generic (6.14.0-10.10) ... 95s Setting up python3-apt (2.9.9build1) ... 95s Setting up python3-yaml (6.0.2-1build2) ... 96s Setting up python3-lazr.uri (1.0.6-6) ... 96s Setting up binutils (2.44-3ubuntu1) ... 96s Setting up cloud-init-base (25.1-0ubuntu3) ... 98s Setting up linux-virtual (6.14.0-10.10) ... 98s Setting up linux-tools-6.14.0-10-generic (6.14.0-10.10) ... 98s Setting up cloud-init (25.1-0ubuntu3) ... 98s Processing triggers for systemd (257.3-1ubuntu3) ... 98s Processing triggers for man-db (2.13.0-1) ... 100s Processing triggers for dbus (1.16.2-1ubuntu1) ... 100s Processing triggers for libc-bin (2.41-1ubuntu1) ... 100s Processing triggers for initramfs-tools (0.146ubuntu1) ... 100s update-initramfs: Generating /boot/initrd.img-6.12.0-16-generic 100s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 113s Processing triggers for linux-image-6.14.0-10-generic (6.14.0-10.10) ... 113s /etc/kernel/postinst.d/initramfs-tools: 113s update-initramfs: Generating /boot/initrd.img-6.14.0-10-generic 113s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 126s /etc/kernel/postinst.d/zz-update-grub: 126s Sourcing file `/etc/default/grub' 126s Sourcing file `/etc/default/grub.d/50-cloudimg-settings.cfg' 126s Sourcing file `/etc/default/grub.d/90-autopkgtest.cfg' 126s Generating grub configuration file ... 126s Found linux image: /boot/vmlinuz-6.14.0-10-generic 126s Found initrd image: /boot/initrd.img-6.14.0-10-generic 126s Found linux image: /boot/vmlinuz-6.12.0-16-generic 126s Found initrd image: /boot/initrd.img-6.12.0-16-generic 126s Found linux image: /boot/vmlinuz-6.11.0-8-generic 126s Found initrd image: /boot/initrd.img-6.11.0-8-generic 127s Warning: os-prober will not be executed to detect other bootable partitions. 127s Systems on them will not be added to the GRUB boot configuration. 127s Check GRUB_DISABLE_OS_PROBER documentation entry. 127s Adding boot menu entry for UEFI Firmware Settings ... 127s done 127s + rm /etc/apt/preferences.d/force-downgrade-to-release.pref 127s + /usr/lib/apt/apt-helper analyze-pattern ?true 127s + uname -r 127s + sed s/\./\\./g 127s + running_kernel_pattern=^linux-.*6\.12\.0-16-generic.* 127s + apt list ?obsolete 127s + tail -n+2 127s + cut -d/ -f1 127s + grep -v ^linux-.*6\.12\.0-16-generic.* 129s + obsolete_pkgs=linux-headers-6.11.0-8-generic 129s linux-headers-6.11.0-8 129s linux-headers-6.12.0-16 129s linux-image-6.11.0-8-generic 129s linux-modules-6.11.0-8-generic 129s linux-tools-6.11.0-8-generic 129s linux-tools-6.11.0-8 129s linux-tools-6.12.0-16 129s + DEBIAN_FRONTEND=noninteractive eatmydata apt-get -y purge --autoremove linux-headers-6.11.0-8-generic linux-headers-6.11.0-8 linux-headers-6.12.0-16 linux-image-6.11.0-8-generic linux-modules-6.11.0-8-generic linux-tools-6.11.0-8-generic linux-tools-6.11.0-8 linux-tools-6.12.0-16 129s Reading package lists... 129s Building dependency tree... 129s Reading state information... 129s Solving dependencies... 129s The following packages will be REMOVED: 129s libnl-genl-3-200* libnsl2* libpython3.12-minimal* libpython3.12-stdlib* 129s libpython3.12t64* linux-headers-6.11.0-8* linux-headers-6.11.0-8-generic* 129s linux-headers-6.12.0-16* linux-headers-6.12.0-16-generic* 129s linux-image-6.11.0-8-generic* linux-modules-6.11.0-8-generic* 129s linux-tools-6.11.0-8* linux-tools-6.11.0-8-generic* linux-tools-6.12.0-16* 129s linux-tools-6.12.0-16-generic* 130s 0 upgraded, 0 newly installed, 15 to remove and 5 not upgraded. 130s After this operation, 371 MB disk space will be freed. 130s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 148643 files and directories currently installed.) 130s Removing libnl-genl-3-200:amd64 (3.7.0-1) ... 130s Removing linux-tools-6.11.0-8-generic (6.11.0-8.8) ... 130s Removing linux-tools-6.11.0-8 (6.11.0-8.8) ... 130s Removing libpython3.12t64:amd64 (3.12.9-1) ... 130s Removing libpython3.12-stdlib:amd64 (3.12.9-1) ... 130s Removing libnsl2:amd64 (1.3.0-3build3) ... 130s Removing libpython3.12-minimal:amd64 (3.12.9-1) ... 130s Removing linux-headers-6.11.0-8-generic (6.11.0-8.8) ... 131s Removing linux-headers-6.11.0-8 (6.11.0-8.8) ... 134s Removing linux-headers-6.12.0-16-generic (6.12.0-16.16) ... 135s Removing linux-headers-6.12.0-16 (6.12.0-16.16) ... 137s Removing linux-image-6.11.0-8-generic (6.11.0-8.8) ... 137s /etc/kernel/postrm.d/initramfs-tools: 137s update-initramfs: Deleting /boot/initrd.img-6.11.0-8-generic 138s /etc/kernel/postrm.d/zz-update-grub: 138s Sourcing file `/etc/default/grub' 138s Sourcing file `/etc/default/grub.d/50-cloudimg-settings.cfg' 138s Sourcing file `/etc/default/grub.d/90-autopkgtest.cfg' 138s Generating grub configuration file ... 138s Found linux image: /boot/vmlinuz-6.14.0-10-generic 138s Found initrd image: /boot/initrd.img-6.14.0-10-generic 138s Found linux image: /boot/vmlinuz-6.12.0-16-generic 138s Found initrd image: /boot/initrd.img-6.12.0-16-generic 138s Warning: os-prober will not be executed to detect other bootable partitions. 138s Systems on them will not be added to the GRUB boot configuration. 138s Check GRUB_DISABLE_OS_PROBER documentation entry. 138s Adding boot menu entry for UEFI Firmware Settings ... 138s done 138s Removing linux-modules-6.11.0-8-generic (6.11.0-8.8) ... 139s Removing linux-tools-6.12.0-16-generic (6.12.0-16.16) ... 139s Removing linux-tools-6.12.0-16 (6.12.0-16.16) ... 139s Processing triggers for libc-bin (2.41-1ubuntu1) ... 139s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 84830 files and directories currently installed.) 139s Purging configuration files for linux-image-6.11.0-8-generic (6.11.0-8.8) ... 139s Purging configuration files for libpython3.12-minimal:amd64 (3.12.9-1) ... 139s Purging configuration files for linux-modules-6.11.0-8-generic (6.11.0-8.8) ... 139s + grep -q trusty /etc/lsb-release 139s + [ ! -d /usr/share/doc/unattended-upgrades ] 139s + [ ! -d /usr/share/doc/lxd ] 139s + [ ! -d /usr/share/doc/lxd-client ] 139s + [ ! -d /usr/share/doc/snapd ] 139s + type iptables 139s + cat 139s + chmod 755 /etc/rc.local 139s + . /etc/rc.local 139s + iptables -w -t mangle -A FORWARD -p tcp --tcp-flags SYN,RST SYN -j TCPMSS --clamp-mss-to-pmtu 139s + iptables -A OUTPUT -d 10.255.255.1/32 -p tcp -j DROP 139s + iptables -A OUTPUT -d 10.255.255.2/32 -p tcp -j DROP 139s + uname -m 139s + [ x86_64 = ppc64le ] 139s + [ -d /run/systemd/system ] 139s + systemd-detect-virt --quiet --vm 139s + mkdir -p /etc/systemd/system/systemd-random-seed.service.d/ 139s + cat 139s + grep -q lz4 /etc/initramfs-tools/initramfs.conf 139s + echo COMPRESS=lz4 139s autopkgtest [21:37:29]: upgrading testbed (apt dist-upgrade and autopurge) 139s Reading package lists... 140s Building dependency tree... 140s Reading state information... 140s Calculating upgrade...Starting pkgProblemResolver with broken count: 0 140s Starting 2 pkgProblemResolver with broken count: 0 140s Done 141s Entering ResolveByKeep 141s 142s Calculating upgrade... 142s The following packages will be upgraded: 142s libc-bin libc-dev-bin libc6 libc6-dev locales 142s 5 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 142s Need to get 10.5 MB of archives. 142s After this operation, 1024 B of additional disk space will be used. 142s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc6-dev amd64 2.41-1ubuntu2 [2183 kB] 142s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc-dev-bin amd64 2.41-1ubuntu2 [24.7 kB] 142s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc6 amd64 2.41-1ubuntu2 [3327 kB] 142s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc-bin amd64 2.41-1ubuntu2 [700 kB] 142s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 locales all 2.41-1ubuntu2 [4246 kB] 142s Preconfiguring packages ... 143s Fetched 10.5 MB in 0s (46.1 MB/s) 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 84827 files and directories currently installed.) 143s Preparing to unpack .../libc6-dev_2.41-1ubuntu2_amd64.deb ... 143s Unpacking libc6-dev:amd64 (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 143s Preparing to unpack .../libc-dev-bin_2.41-1ubuntu2_amd64.deb ... 143s Unpacking libc-dev-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 143s Preparing to unpack .../libc6_2.41-1ubuntu2_amd64.deb ... 143s Unpacking libc6:amd64 (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 143s Setting up libc6:amd64 (2.41-1ubuntu2) ... 143s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 84827 files and directories currently installed.) 143s Preparing to unpack .../libc-bin_2.41-1ubuntu2_amd64.deb ... 143s Unpacking libc-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 144s Setting up libc-bin (2.41-1ubuntu2) ... 144s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 84827 files and directories currently installed.) 144s Preparing to unpack .../locales_2.41-1ubuntu2_all.deb ... 144s Unpacking locales (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 144s Setting up locales (2.41-1ubuntu2) ... 145s Generating locales (this might take a while)... 146s en_US.UTF-8... done 146s Generation complete. 146s Setting up libc-dev-bin (2.41-1ubuntu2) ... 146s Setting up libc6-dev:amd64 (2.41-1ubuntu2) ... 146s Processing triggers for man-db (2.13.0-1) ... 147s Processing triggers for systemd (257.3-1ubuntu3) ... 148s Reading package lists... 149s Building dependency tree... 149s Reading state information... 149s Starting pkgProblemResolver with broken count: 0 149s Starting 2 pkgProblemResolver with broken count: 0 149s Done 149s Solving dependencies... 150s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 150s autopkgtest [21:37:40]: rebooting testbed after setup commands that affected boot 153s autopkgtest-virt-ssh: WARNING: ssh connection failed. Retrying in 3 seconds... 173s autopkgtest [21:38:03]: testbed running kernel: Linux 6.14.0-10-generic #10-Ubuntu SMP PREEMPT_DYNAMIC Wed Mar 12 16:07:00 UTC 2025 175s autopkgtest [21:38:05]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 176s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (dsc) [2180 B] 176s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (tar) [2856 kB] 176s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (diff) [16.8 kB] 177s gpgv: Signature made Tue Mar 4 17:55:20 2025 UTC 177s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 177s gpgv: Can't check signature: No public key 177s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build1.dsc: no acceptable signature found 177s autopkgtest [21:38:07]: testing package pycifrw version 4.4.6-4build1 177s autopkgtest [21:38:07]: build not needed 178s autopkgtest [21:38:08]: test command1: preparing testbed 178s Reading package lists... 178s Building dependency tree... 179s Reading state information... 179s Starting pkgProblemResolver with broken count: 0 179s Starting 2 pkgProblemResolver with broken count: 0 179s Done 180s The following NEW packages will be installed: 180s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 180s python3-numpy-dev python3-ply python3-pycifrw 180s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 180s Need to get 10.5 MB of archives. 180s After this operation, 44.4 MB of additional disk space will be used. 180s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-numpy-dev amd64 1:2.2.3+ds-5 [148 kB] 180s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 libblas3 amd64 3.12.1-2 [359 kB] 180s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 libgfortran5 amd64 15-20250222-0ubuntu1 [919 kB] 180s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 liblapack3 amd64 3.12.1-2 [3179 kB] 180s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-numpy amd64 1:2.2.3+ds-5 [5702 kB] 180s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-legacy-cgi all 2.6.2-1 [16.6 kB] 180s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-ply all 3.11-7 [45.4 kB] 180s Get:8 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pycifrw amd64 4.4.6-4build1 [124 kB] 181s Fetched 10.5 MB in 1s (19.5 MB/s) 181s Selecting previously unselected package python3-numpy-dev:amd64. 181s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 84827 files and directories currently installed.) 181s Preparing to unpack .../0-python3-numpy-dev_1%3a2.2.3+ds-5_amd64.deb ... 181s Unpacking python3-numpy-dev:amd64 (1:2.2.3+ds-5) ... 181s Selecting previously unselected package libblas3:amd64. 181s Preparing to unpack .../1-libblas3_3.12.1-2_amd64.deb ... 181s Unpacking libblas3:amd64 (3.12.1-2) ... 181s Selecting previously unselected package libgfortran5:amd64. 181s Preparing to unpack .../2-libgfortran5_15-20250222-0ubuntu1_amd64.deb ... 181s Unpacking libgfortran5:amd64 (15-20250222-0ubuntu1) ... 181s Selecting previously unselected package liblapack3:amd64. 181s Preparing to unpack .../3-liblapack3_3.12.1-2_amd64.deb ... 181s Unpacking liblapack3:amd64 (3.12.1-2) ... 181s Selecting previously unselected package python3-numpy. 181s Preparing to unpack .../4-python3-numpy_1%3a2.2.3+ds-5_amd64.deb ... 181s Unpacking python3-numpy (1:2.2.3+ds-5) ... 182s Selecting previously unselected package python3-legacy-cgi. 182s Preparing to unpack .../5-python3-legacy-cgi_2.6.2-1_all.deb ... 182s Unpacking python3-legacy-cgi (2.6.2-1) ... 182s Selecting previously unselected package python3-ply. 182s Preparing to unpack .../6-python3-ply_3.11-7_all.deb ... 182s Unpacking python3-ply (3.11-7) ... 182s Selecting previously unselected package python3-pycifrw. 182s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build1_amd64.deb ... 182s Unpacking python3-pycifrw (4.4.6-4build1) ... 182s Setting up python3-ply (3.11-7) ... 182s Setting up libblas3:amd64 (3.12.1-2) ... 182s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 182s Setting up python3-numpy-dev:amd64 (1:2.2.3+ds-5) ... 182s Setting up libgfortran5:amd64 (15-20250222-0ubuntu1) ... 182s Setting up python3-legacy-cgi (2.6.2-1) ... 182s Setting up liblapack3:amd64 (3.12.1-2) ... 182s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 182s Setting up python3-numpy (1:2.2.3+ds-5) ... 184s Setting up python3-pycifrw (4.4.6-4build1) ... 184s Processing triggers for man-db (2.13.0-1) ... 185s Processing triggers for libc-bin (2.41-1ubuntu2) ... 186s autopkgtest [21:38:16]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 186s autopkgtest [21:38:16]: test command1: [----------------------- 186s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 186s if method() is not None: 186s ResourceWarning: Enable tracemalloc to get the object allocation traceback 195s .......................No folding in input string... 195s Converted 195s 12345 195s 678910 195s 195s to abc>\ 195s abc> 195s abc>12345 195s abc>678910 195s abc> 195s abc> 195s Found line folded string for prefixing... 195s Found prefix CIF> 195s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 195s Found prefix abc> 195s Removed indent: '12345\n678910\n\n' 195s No folding in input string... 195s Found prefix cif>< 195s Before indenting: '12345\n678910\n\n' 195s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 195s After unindent: '12345\n678910\n\n' 195s numpy data: array(1) 195s 195s loop_ 195s _item_name_1 195s _item_name#2 195s _item_%$#3 195s _address 195s _address2 195s 1 'hello' 15.462 '1 high street' 'Ecuador' 195s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 195s 3 'a space' 10804 '3 high street' 'Colombia' 195s 4 '# 4' 0.0001 '4 high st' 'Mehico' 195s _non_loop_item 'Non loop string item' 195s _number_item 15.65 195s _planet 'Saturn' 195s _satellite 'Titan' 195s _rings 'True' 195s Before: 195s 195s 195s loop_ 195s _item_name_1 195s _item_name#2 195s _item_%$#3 195s 1 'hello' 15.462 195s 2 'good_bye' -99.34 195s 3 'a space' 10804 195s 4 '# 4' 0.0001 195s _non_loop_item 'Non loop string item' 195s _number_item 15.65 195s _planet 'Saturn' 195s _satellite 'Titan' 195s _rings 'True' 195s After: 195s 195s 195s loop_ 195s _item_name_1 195s _item_%$#3 195s 1 15.462 195s 2 -99.34 195s 3 10804 195s 4 0.0001 195s _non_loop_item 'Non loop string item' 195s _number_item 15.65 195s _planet 'Saturn' 195s _satellite 'Titan' 195s _rings 'True' 195s cf.standard is None 195s ['testa', 'testb', 'testc', 'testd'] 195s Writing testa, 195s Writing testb, 195s Writing testc, 195s Writing testd, 195s All blocks output. 195s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 195s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s Not matched: [] 195s Validating block global, scope Datablock 195s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 195s Validating block ii, scope Datablock 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s cif_core.dic2.3.1 is a DDL1 dictionary 195s WARNING: ValidCifFile will be removed in the next release. 195s DDL_DIC3.11.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s ['_units.code'] 195s COM_VAL1.4.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 195s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 195s Doing full dictionary initialisation 195s Target id: _import.get 195s Found explicit loop category alias: i for import 195s Target id: _dictionary_valid.application 195s DDL_DIC3.11.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s ['_units.code'] 195s COM_VAL1.4.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 195s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 195s Doing full dictionary initialisation 195s Target id: _import.get 195s Found explicit loop category alias: i for import 195s Target id: _dictionary_valid.application 195s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 195s DDL_DIC3.11.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s ['_units.code'] 195s COM_VAL1.4.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 195s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 195s Doing full dictionary initialisation 195s Target id: _import.get 195s Found explicit loop category alias: i for import 195s Target id: _dictionary_valid.application 195s DDL_DIC3.11.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s ['_units.code'] 195s COM_VAL1.4.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 198s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries... 198s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 198s Doing full dictionary initialisation 198s Target id: _import.get 198s Found explicit loop category alias: i for import 198s Target id: _dictionary_valid.application 198s DDL_DIC3.11.05 is a DDLm dictionary 198s Import mode All applied to following frames 198s ['_units.code'] 198s COM_VAL1.4.05 is a DDLm dictionary 198s Import mode All applied to following frames 198s [] 198s Loopable cats:[] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{} 198s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 198s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 198s Doing full dictionary initialisation 198s Target id: _import.get 198s Found explicit loop category alias: i for import 198s Target id: _dictionary_valid.application 198s DDL_DIC3.11.05 is a DDLm dictionary 198s Import mode All applied to following frames 198s ['_units.code'] 198s COM_VAL1.4.05 is a DDLm dictionary 198s Import mode All applied to following frames 198s [] 198s Loopable cats:[] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{} 198s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 198s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 198s Doing full dictionary initialisation 198s Target id: _import.get 198s Found explicit loop category alias: i for import 198s Target id: _dictionary_valid.application 198s CIF_CORE3.0.06 is a DDLm dictionary 198s Import mode All applied to following frames 199s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 199s TEMPL_ATTR1.4.08 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 199s COM_VAL1.4.05 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 199s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 199s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 199s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 200s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 200s CIF_CORE3.0.06 is a DDLm dictionary 200s Import mode contents applied to following frames 200s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 200s Importing following frames in mode contents 201s [('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}])] 201s TEMPL_ATTR1.4.08 is a DDLm dictionary 201s Import mode contents applied to following frames 201s [] 201s Importing following frames in mode contents 201s [] 201s Loopable cats:[] 201s Expansion list:{} 201s Expansion cat/obj values: {} 201s Keys for categories{} 201s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 201s COM_VAL1.4.05 is a DDLm dictionary 201s Import mode contents applied to following frames 201s [] 201s Importing following frames in mode contents 201s [] 201s Loopable cats:[] 201s Expansion list:{} 201s Expansion cat/obj values: {} 201s Keys for categories{} 201s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 201s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 201s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 201s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 203s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]}. 203s CIF_CORE3.0.06 is a DDLm dictionary 203s Import mode All applied to following frames 203s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 203s TEMPL_ATTR1.4.08 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:[] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{} 203s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 203s COM_VAL1.4.05 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:[] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{} 203s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 203s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 203s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 205s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 205s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 205s CIF_CORE3.0.06 is a DDLm dictionary 205s Import mode contents applied to following frames 205s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 205s Importing following frames in mode contents 206s [('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}])] 206s TEMPL_ATTR1.4.08 is a DDLm dictionary 206s Import mode contents applied to following frames 206s [] 206s Importing following frames in mode contents 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 206s COM_VAL1.4.05 is a DDLm dictionary 206s Import mode contents applied to following frames 206s [] 206s Importing following frames in mode contents 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 206s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 206s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 206s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 207s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 207s CIF_MER2.4 is a DDLm dictionary 207s Import mode Full applied to following frames 207s ['pd_group'] 207s Importing following frames in mode Full 207s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 207s CIF_CORE3.0.06 is a DDLm dictionary 207s Import mode Full applied to following frames 207s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 207s Importing following frames in mode Full 209s [('_cell.angle_gamma', []), ('_refln.index_k', []), ('_geom_angle.atom_site_label_3', []), ('_geom_angle.site_symmetry_3', []), ('_geom_hbond.atom_site_label_a', []), ('_diffrn_refln.angle_theta', []), ('_atom_site_aniso.u_12_su', []), ('_atom_site.cartn_x_su', []), ('_cell_measurement_refln.index_l', []), ('_atom_site_aniso.u_22', []), ('_diffrn_source.target', []), ('_exptl_crystal_face.index_l', []), ('_diffrn_orient_matrix.ub_12', []), ('_diffrn_reflns_transf_matrix.33', []), ('_display_colour.blue', []), ('_atom_site_aniso.b_22', []), ('_atom_site.fract_x', []), ('_refln.index_h', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_refln.angle_psi', []), ('_atom_sites_cartn_transform.mat_23', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_site_aniso.u_23_su', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_reflns.limit_h_max', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_site.fract_x_su', []), ('_geom_bond.atom_site_label_1', []), ('_atom_type.atomic_mass', []), ('_space_group.name_h-m_ref', []), ('_atom_type.radius_bond', []), ('_cell.length_c_su', []), ('_atom_site_aniso.b_33_su', []), ('_reflns.limit_l_max', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_sites_cartn_transform.mat_31', []), ('_exptl_crystal_face.index_h', []), ('_diffrn_reflns_transf_matrix.22', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site.label_component_0', []), ('_atom_site_aniso.b_23', []), ('_space_group.name_schoenflies', []), ('_reflns.limit_l_min', []), ('_geom_contact.atom_site_label_1', []), ('_atom_site.label_component_6', []), ('_atom_site_aniso.u_11', []), ('_atom_site_aniso.u_33_su', []), ('_atom_site_aniso.b_12', []), ('_exptl_crystal_face.diffr_chi', []), ('_geom_torsion.site_symmetry_1', []), ('_diffrn_orient_refln.angle_psi', []), ('_diffrn_refln.index_h', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site.label_component_5', []), ('_diffrn_orient_refln.index_h', []), ('_cell.angle_alpha', []), ('_model_site.display_colour', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_site.cartn_z', []), ('_cell.length_b', []), ('_atom_site_aniso.u_22_su', []), ('_cell.angle_gamma_su', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site.cartn_y_su', []), ('_cell.angle_alpha_su', []), ('_cell.length_b_su', []), ('_geom_hbond.site_symmetry_h', []), ('_geom_angle.site_symmetry_2', []), ('_atom_sites_fract_transform.mat_31', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_sites_fract_transform.mat_22', []), ('_reflns.limit_h_max', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_sites_fract_transform.mat_21', []), ('_diffrn_refln.index_k', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_sites_cartn_transform.mat_22', []), ('_diffrn_orient_refln.index_l', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_orient_refln.angle_chi', []), ('_geom_bond.site_symmetry_2', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_site.label_component_4', []), ('_exptl_crystal_face.diffr_phi', []), ('_geom_contact.site_symmetry_2', []), ('_atom_type.atomic_number', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_refln.angle_kappa', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site.cartn_y', []), ('_atom_site.label_component_1', []), ('_diffrn_orient_matrix.ub_13', []), ('_geom_angle.site_symmetry_1', []), ('_atom_sites_cartn_transform.mat_32', []), ('_display_colour.hue', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_sites_fract_transform.mat_33', []), ('_cell.angle_beta_su', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_site.cartn_z_su', []), ('_atom_site.fract_y', []), ('_atom_type_scat.cromer_mann_a1', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_site.cartn_x', []), ('_atom_site.label', []), ('_atom_site_aniso.b_11_su', []), ('_reflns.limit_k_min', []), ('_atom_site_aniso.u_33', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_standard_refln.index_h', []), ('_reflns.limit_k_max', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_standard_refln.index_k', []), ('_diffrn_standard_refln.index_l', []), ('_diffrn_reflns_transf_matrix.21', []), ('_refln.index_l', []), ('_exptl_crystal_appearance.hue', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_site_aniso.b_11', []), ('_display_colour.green', []), ('_atom_site.label_component_2', []), ('_atom_sites_fract_transform.vec_1', []), ('_diffrn_refln.counts_bg_1', []), ('_atom_type.electron_count', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_sites_fract_transform.vec_2', []), ('_cell_measurement_refln.index_h', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_sites_fract_transform.vec_3', []), ('_diffrn_reflns_transf_matrix.23', []), ('_cell_measurement_refln.index_k', []), ('_cell.angle_beta', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_site.fract_z_su', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_sites_fract_transform.mat_11', []), ('_atom_type.element_symbol', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_diffrn_refln.counts_total', []), ('_atom_site_aniso.b_33', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_geom_contact.atom_site_label_2', []), ('_model_site.symop', []), ('_atom_type_scat.cromer_mann_b4', []), ('_geom_bond.atom_site_label_2', []), ('_atom_sites_cartn_transform.mat_21', []), ('_cell.length_a', []), ('_atom_site_aniso.b_22_su', []), ('_atom_type.display_colour', []), ('_geom_hbond.atom_site_label_d', []), ('_geom_angle.atom_site_label_1', []), ('_atom_site.fract_z', []), ('_geom_torsion.atom_site_label_1', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site_aniso.u_23', []), ('_atom_site_aniso.b_13_su', []), ('_diffrn_reflns.limit_k_max', []), ('_geom_contact.site_symmetry_1', []), ('_display_colour.red', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_type_scat.cromer_mann_a3', []), ('_cell.length_c', []), ('_atom_sites_cartn_transform.vec_3', []), ('_geom_torsion.site_symmetry_4', []), ('_reflns.limit_h_min', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_orient_matrix.ub_31', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_orient_refln.angle_phi', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_orient_refln.angle_omega', []), ('_diffrn_orient_refln.angle_theta', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site_aniso.u_12', []), ('_atom_site.fract_y_su', []), ('_diffrn_refln.counts_peak', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_refln.counts_net', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_refln.index_l', []), ('_atom_site_aniso.b_13', []), ('_diffrn_orient_refln.index_k', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_site.label_component_3', []), ('_atom_site_aniso.u_13', []), ('_cell.length_a_su', []), ('_exptl_crystal_face.diffr_psi', []), ('_diffrn_refln.angle_omega', []), ('_diffrn_refln.angle_chi', []), ('_atom_sites_fract_transform.mat_32', []), ('_diffrn_refln.angle_phi', []), ('_atom_type_scat.cromer_mann_a2', []), ('_atom_sites_fract_transform.mat_12', [])]. 209s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 209s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 209s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 209s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 209s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 209s Loopable cats:['pd_block_diffractogram', 'pd_calc', 'refln'] 209s Expansion list:{} 209s Expansion cat/obj values: {} 209s Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']]} 210s CIF_CORE3.0.06 is a DDLm dictionary 210s Import mode All applied to following frames 210s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 210s TEMPL_ATTR1.4.08 is a DDLm dictionary 210s Import mode All applied to following frames 210s [] 210s Loopable cats:[] 210s Expansion list:{} 210s Expansion cat/obj values: {} 210s Keys for categories{} 210s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 210s COM_VAL1.4.05 is a DDLm dictionary 210s Import mode All applied to following frames 210s [] 210s Loopable cats:[] 210s Expansion list:{} 210s Expansion cat/obj values: {} 210s Keys for categories{} 210s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 210s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 210s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 212s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 212s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 212s CIF_CORE3.0.06 is a DDLm dictionary 212s Import mode contents applied to following frames 212s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 212s Importing following frames in mode contents 212s [('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}])] 212s TEMPL_ATTR1.4.08 is a DDLm dictionary 212s Import mode contents applied to following frames 212s [] 212s Importing following frames in mode contents 212s [] 212s Loopable cats:[] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{} 212s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 212s COM_VAL1.4.05 is a DDLm dictionary 212s Import mode contents applied to following frames 212s [] 212s Importing following frames in mode contents 212s [] 212s Loopable cats:[] 212s Expansion list:{} 212s Expansion cat/obj values: {} 212s Keys for categories{} 212s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 212s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 212s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 212s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 212s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]}....../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 212s if method() is not None: 212s ResourceWarning: Enable tracemalloc to get the object allocation traceback 215s ......... 215s Writing Test, 215s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 215s The comma is ok if, the quotes 215s are ok 215s Writing Test, 215s All blocks output. 215s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 215s ['Real', 'Real', 'Real'] 215s ['Real', ['Integer', 'Real'], 'Real'] 215s CIF_CORE3.0.06 is a DDLm dictionary 215s Import mode All applied to following frames 215s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 215s TEMPL_ATTR1.4.08 is a DDLm dictionary 215s Import mode All applied to following frames 215s [] 215s Loopable cats:[] 215s Expansion list:{} 215s Expansion cat/obj values: {} 215s Keys for categories{} 215s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 215s COM_VAL1.4.05 is a DDLm dictionary 215s Import mode All applied to following frames 215s [] 215s Loopable cats:[] 215s Expansion list:{} 215s Expansion cat/obj values: {} 215s Keys for categories{} 215s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 215s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 215s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 215s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 215s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 215s Doing full dictionary initialisation 215s Target id: _exptl_crystal_face.hkl 215s Found explicit loop category alias: f for exptl_crystal_face 215s Target id: _geom_bond.distance 215s Found explicit loop category alias: b for geom_bond 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _refln.sin_theta_over_lambda 215s Found explicit loop category alias: r for refln 215s Target id: _cell.orthogonal_matrix 215s Found explicit loop category alias: c for cell 215s Target id: _geom_hbond.angle_dha 215s Found explicit loop category alias: a for geom_hbond 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _atom_type_scat.dispersion_imag 215s Found explicit loop category alias: q for atom_type_scat 215s Target id: _refine_diff.density_min 215s Target id: geom_bond 215s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 215s dmin = ciffile['_geom.bond_distance_min'] 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for i in __loop_range1: 215s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for j in __loop_range2: 215s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 215s continue 215s 215s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 215s 215s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 215s continue 215s 215s 215s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 215s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 215s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 215s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 215s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 215s 215s 215s 215s 215s 215s 215s Target id: _cell.reciprocal_angle_alpha 215s Found explicit loop category alias: c for cell 215s Target id: _atom_sites_cartn_transform.mat_23 215s Target id: _cell.metric_tensor 215s Found explicit loop category alias: c for cell 215s Target id: _refln.hkl 215s Found explicit loop category alias: r for refln 215s Target id: _refln.a_meas 215s Target id: _refine_ls.f_calc_precision 215s Target id: _geom_hbond.distance_da 215s Found explicit loop category alias: g for geom_hbond 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _exptl_crystal.colour 215s Target id: _reflns.limit_min 215s Found explicit loop category alias: t for reflns 215s Target id: _atom_sites_cartn_transform.mat_31 215s Target id: _cell.reciprocal_orthogonal_matrix 215s Target id: _atom_sites_cartn_transform.matrix 215s Target id: _cell_measurement_refln.hkl 215s Found explicit loop category alias: c for cell_measurement_refln 215s Target id: _cell.reciprocal_metric_tensor 215s Found explicit loop category alias: c for cell 215s Target id: _display_colour.rgb 215s Found explicit loop category alias: c for display_colour 215s Target id: _refln.intensity_calc 215s Target id: _refln.b_meas 215s Target id: _space_group.crystal_system 215s Target id: _atom_site_aniso.matrix_u 215s Found explicit loop category alias: a for atom_site_aniso 215s Target id: _refine_diff.density_rms 215s Target id: _diffrn_orient_matrix.ubij 215s Found explicit loop category alias: o for diffrn_orient_matrix 215s Target id: _refln.f_squared_meas_su 215s Target id: _model_site.radius_bond 215s Found explicit loop category alias: m for model_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_type 215s Target id: _atom_sites_fract_transform.vector 215s Found explicit loop category alias: t for atom_sites_fract_transform 215s Target id: _atom_sites_cartn_transform.vector 215s Target id: _atom_sites_cartn_transform.mat_33 215s Target id: geom_torsion 215s Syntax error at position 1410, line 1723 token =, value = 215s Surrounding text: .atom_site_label_1 = m1.label 215s .atom_site_label_2 *= m2.label 215s .atom_site_label_3 = m3.label 215s 215s Syntax error in method for geom_torsion; leaving as is 215s ("", 'SyntaxError()') 215s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 215s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 215s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 215s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 215s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 215s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 215s tok = call_errorfunc(self.errorfunc, errtoken, self) 215s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 215s r = errorfunc(token) 215s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 215s raise SyntaxError 215s None 215s Target id: _refln.a_calc 215s Target id: _atom_site.cartn_xyz 215s Found explicit loop category alias: a for atom_site 215s Target id: _cell.reciprocal_length_c 215s Target id: _refln.f_squared_meas 215s Target id: _cell.vector_a 215s Target id: _cell.convert_uiso_to_uij 215s Found explicit loop category alias: c for cell 215s Target id: _space_group_symop.seitz_matrix 215s Target id: _atom_site_aniso.matrix_b 215s Found explicit loop category alias: a for atom_site_aniso 215s Target id: _geom_hbond.distance_ha 215s Found explicit loop category alias: g for geom_hbond 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _model_site.radius_contact 215s Found explicit loop category alias: m for model_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_type 215s Target id: atom_type 215s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 215s typelist = list() 215s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_atom_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 215s if type not in typelist: 215s typelist = drel_runtime.aug_append(typelist,type) 215s 215s 215s 215s for type in copy(typelist): 215s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 215s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 215s 215s 215s 215s Target id: geom_contact 215s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 215s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 215s 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for __pi2 in __loop_range2: 215s if ciffile["_model_site.symop"][__pi2]!='1_555': 215s continue 215s 215s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 215s 215s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 215s 215s label = ciffile["_model_site.label"][__pi2] 215s 215s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_space_group_symop.id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range3 = range(len(ciffile[__pycitems[0]])) 215s for ns in __loop_range3: 215s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 215s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 215s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 215s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 215s tran = list( StarList([i,j,k])) 215s bxyz = drel_runtime.drel_add(axyz,tran) 215s 215s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 215s 215s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 215s 215s if dradc: 215s continue 215s 215s 215s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 215s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 215s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 215s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 215s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 215s 215s 215s 215s 215s 215s 215s 215s 215s 215s 215s 215s 215s Target id: _atom_type.radius_contact 215s Target id: _atom_sites_cartn_transform.mat_22 215s Target id: _space_group_symop.rt 215s Target id: _space_group_symop.id 215s Target id: _refln.f_meas 215s Target id: _cell.reciprocal_angle_gamma 215s Found explicit loop category alias: c for cell 215s Target id: geom_angle 215s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 215s dmin = ciffile['_geom.bond_distance_min'] 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for i in __loop_range1: 215s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for j in __loop_range2: 215s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 215s continue 215s 215s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 215s 215s d1 = numpy.linalg.norm( v1) 215s 215s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 215s continue 215s 215s 215s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 215s 215s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_model_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range3 = range(len(ciffile[__pycitems[0]])) 215s __loop_range3 = [a for a in __loop_range3 if a > j] 215s for k in __loop_range3: 215s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 215s continue 215s 215s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 215s 215s d2 = numpy.linalg.norm( v2) 215s 215s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 215s continue 215s 215s 215s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 215s 215s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 215s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 215s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 215s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 215s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 215s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 215s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 215s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 215s 215s 215s 215s 215s 215s 215s 215s 215s Target id: _atom_sites_fract_transform.matrix 215s Found explicit loop category alias: a for atom_sites_fract_transform 215s Target id: _diffrn_refln.hkl 215s Found explicit loop category alias: a for diffrn_refln 215s Target id: _atom_sites_cartn_transform.mat_32 215s Target id: _cell.reciprocal_length_a 215s Target id: _exptl_crystal.f_000 215s Target id: _diffrn_reflns.limit_max 215s Found explicit loop category alias: t for diffrn_reflns 215s Target id: _geom_angle.value 215s Found explicit loop category alias: a for geom_angle 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _diffrn_orient_refln.hkl 215s Found explicit loop category alias: a for diffrn_orient_refln 215s Target id: _cell.atomic_mass 215s Target id: _refln.f_complex 215s Found explicit loop category alias: r for refln 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_type_scat 215s Target id: _refln.d_spacing 215s Target id: _diffrn_reflns.limit_min 215s Found explicit loop category alias: t for diffrn_reflns 215s Target id: _atom_site.type_symbol 215s Target id: _refln.form_factor_table 215s Found explicit loop category alias: r for refln 215s Target id: _atom_sites_cartn_transform.mat_11 215s Target id: _refine_ls.r_factor_all 215s Target id: _refln.phase_calc 215s Target id: _cell.vector_c 215s Target id: _atom_type.key 215s Target id: _model_site.adp_eigen_system 215s Target id: _geom_contact.distance 215s Found explicit loop category alias: c for geom_contact 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _cell.reciprocal_vector_b 215s Found explicit loop category alias: c for cell 215s Target id: _reflns.limit_max 215s Found explicit loop category alias: t for reflns 215s Target id: _refine_diff.density_max 215s Target id: _refln.b_calc 215s Target id: _atom_sites_cartn_transform.mat_12 215s Target id: _diffrn_standard_refln.hkl 215s Found explicit loop category alias: d for diffrn_standard_refln 215s Target id: _atom_type.number_in_cell 215s Found explicit loop category alias: t for atom_type 215s Target id: _space_group_symop.t 215s Target id: _space_group.multiplicity 215s Target id: _cell.reciprocal_vector_c 215s Found explicit loop category alias: c for cell 215s Target id: _model_site.cartn_xyz 215s Found explicit loop category alias: m for model_site 215s Target id: _refln.f_calc 215s Target id: _exptl_crystal.density_diffrn 215s Target id: _geom_hbond.distance_dh 215s Found explicit loop category alias: g for geom_hbond 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_site 215s Target id: _atom_sites_cartn_transform.mat_21 215s Target id: model_site 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_type 215s Found category used as item tag: subscribing 215s Set sub_subject to atom_type 215s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 215s atomlist = list() 215s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_atom_site.label'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range1 = range(len(ciffile[__pycitems[0]])) 215s for __pi1 in __loop_range1: 215s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 215s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 215s 215s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 215s 215s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 215s 215s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 215s 215s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 215s 215s 215s molelist = list() 215s dmin = ciffile['_geom.bond_distance_min'] 215s m = 0 215s n = 0 215s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 215s if m1!=0: 215s continue 215s 215s m = drel_runtime.aug_add(m,1) 215s 215s n = drel_runtime.aug_add(n,1) 215s 215s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 215s 215s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 215s 215s while True: 215s connect = "no" 215s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 215s if m2!=m: 215s continue 215s 215s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 215s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 215s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 215s print('names in cat = %s' % repr(__pyallitems)) 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('names in cat -> %s' % repr(__pycitems)) 215s if len(__pycitems)==0: 215s __pydummy = ciffile['_space_group_symop.id'] 215s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 215s print('After category creation, names in cat ->' + repr(__pycitems)) 215s 215s __loop_range2 = range(len(ciffile[__pycitems[0]])) 215s for ns in __loop_range2: 215s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 215s bxyz,tran = Closest( axyz,a2,ciffile) 215s 215s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 215s 215s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 215s 215s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 215s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 215s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 215s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 215s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 215s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 215s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 215s def Closest (v,w,ciffile): 215s d = numpy.subtract(v,w) 215s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 215s 215s Closest = list( [drel_runtime.drel_add(v,t),t]) 215s 215s 215s return Closest 215s 215s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 215s def AtomType (s,ciffile): 215s m = len( s) 215s n = 1 215s 215s if m>1 and s[1] not in '0123456789': 215s n = 2 215s 215s 215s if m>2 and s[2] in '+-': 215s n = 3 215s 215s 215s if m>3 and s[3] in '+-': 215s n = 4 215s 215s 215s AtomType = s[0:n] 215s 215s 215s return AtomType 215s 215s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 215s def SymKey (s,ciffile): 215s if s=='.': 215s n = 1 215s 215s else: 215s n = int( s[0]) 215s 215s SymKey = n 215s 215s 215s return SymKey 215s 215s Set sub_subject to space_group_symop 215s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 215s def SymEquiv (c,x,ciffile): 215s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 215s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 215s 215s 215s return SymEquiv 215s 215s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 215s def SymLat (s,ciffile): 215s if s[0]==' ': 215s v = StarList([5,5,5]) 215s 215s else: 215s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 215s 215s SymLat = numpy.subtract(v,5) 215s 215s 215s return SymLat 215s 215s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 215s def SeitzFromJones (j,ciffile): 215s joneschrs = "123456xyz/,+- " 215s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 215s 215s axis = 0 215s 215s sign = 1 215s 215s inum = 0 215s 215s for i in range(0,numpy.subtract(len( j),1)+1,1): 215s c = j[i] 215s if c not in joneschrs: 215s print( 'illegal char in symmetry xyz') 215s 215s 215s if c==' ': 215s continue 215s 215s 215s if c==',': 215s axis = drel_runtime.aug_add(axis,1) 215s inum = 0 215s 215s sign = 1 215s 215s 215s elif c=='+': 215s sign = drel_runtime.drel_dot(+1,1) 215s 215s elif c=='-': 215s sign = drel_runtime.drel_dot(-1,1) 215s 215s elif c=='x': 215s s[axis,0] = sign 215s 215s elif c=='y': 215s s[axis,1] = sign 215s 215s elif c=='z': 215s s[axis,2] = sign 215s 215s else: 215s if inum==0: 215s m = int( c) 215s 215s if inum==1 and c!='/': 215s print( 'illegal num in symmetry xyz') 215s 215s 215s if inum==2: 215s n = int( c) 215s if n==5: 215s print( 'illegal translation in symmetry xyz') 215s 215s 215s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 215s 215s sign = 1 215s 215s 215s 215s inum = drel_runtime.aug_add(inum,1) 215s 215s 215s 215s 215s 215s SeitzFromJones = s 215s 215s 215s return SeitzFromJones 215s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 215s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 215s return numpy.matrix(input_arg),True 215s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 215s return matrix(data, dtype=dtype, copy=False) 217s . 217s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 217s def Symop (n,t,ciffile): 217s d = drel_runtime.drel_add(t,5) 217s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 217s 217s 217s return Symop 217s 217s _cell.volume: is_value False provide_value False value '635.3' 217s CalcOldAlias target is '635.3' 217s All recursive calls will set allow_defaults to False 217s Recursion watch: call stack: ['_cell_volume'] 217s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 217s Executing function for _cell.volume: 217s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 217s Aliases for _cell.vector_a: [] 217s Executing function for _cell.vector_a: 217s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 217s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 217s Executing function for _cell.orthogonal_matrix: 217s _cell.length_a: is_value False provide_value True value '11.520(12)' 217s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 217s Multiply 11.52 and 0.9998942911478927 217s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 217s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 217s Executing function for _cell.reciprocal_angle_gamma: 217s _cell.angle_alpha: is_value False provide_value True value '90.00000' 217s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 217s Multiply 6.123233995736766e-17 and -0.014539825647274367 217s _cell.angle_gamma: is_value False provide_value True value '90.00000' 217s _cell.angle_alpha: is_value False provide_value True value '90.00000' 217s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 217s Multiply 1.0 and 0.9998942911478927 217s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 217s Multiply 11.518782234023725 and 1.0 217s _cell.length_a: is_value False provide_value True value '11.520(12)' 217s Multiply -1 and 11.52 217s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 217s Multiply -11.52 and 0.9998942911478927 217s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 217s Multiply -11.518782234023725 and -1.6081226496766364e-16 217s _cell.length_b: is_value False provide_value True value '11.210(11)' 217s _cell.angle_alpha: is_value False provide_value True value '90.00000' 217s Multiply 11.21 and 1.0 217s _cell.length_a: is_value False provide_value True value '11.520(12)' 217s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 217s Multiply 11.52 and -0.014539825647274367 217s _cell.length_b: is_value False provide_value True value '11.210(11)' 217s _cell.angle_alpha: is_value False provide_value True value '90.00000' 217s Multiply 11.21 and 6.123233995736766e-17 217s _cell.length_c: is_value False provide_value True value '4.920(5)' 217s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 217s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 217s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 217s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 217s Aliases for _cell.vector_b: [] 217s Executing function for _cell.vector_b: 217s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 217s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 217s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 217s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 217s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 217s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 217s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 217s Executing function for _cell.vector_c: 217s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 217s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 217s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 217s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 217s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 217s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 217s Set _cell_volume to derived value 635.2977003095574 217s CIF_CORE3.0.06 is a DDLm dictionary 217s Import mode All applied to following frames 218s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 218s TEMPL_ATTR1.4.08 is a DDLm dictionary 218s Import mode All applied to following frames 218s [] 218s Loopable cats:[] 218s Expansion list:{} 218s Expansion cat/obj values: {} 218s Keys for categories{} 218s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 218s COM_VAL1.4.05 is a DDLm dictionary 218s Import mode All applied to following frames 218s [] 218s Loopable cats:[] 218s Expansion list:{} 218s Expansion cat/obj values: {} 218s Keys for categories{} 218s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 218s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 218s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 218s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 218s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 218s Doing full dictionary initialisation 218s Target id: _exptl_crystal_face.hkl 218s Found explicit loop category alias: f for exptl_crystal_face 218s Target id: _geom_bond.distance 218s Found explicit loop category alias: b for geom_bond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _refln.sin_theta_over_lambda 218s Found explicit loop category alias: r for refln 218s Target id: _cell.orthogonal_matrix 218s Found explicit loop category alias: c for cell 218s Target id: _geom_hbond.angle_dha 218s Found explicit loop category alias: a for geom_hbond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _atom_type_scat.dispersion_imag 218s Found explicit loop category alias: q for atom_type_scat 218s Target id: _refine_diff.density_min 218s Target id: geom_bond 218s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 218s dmin = ciffile['_geom.bond_distance_min'] 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for i in __loop_range1: 218s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range2 = range(len(ciffile[__pycitems[0]])) 218s for j in __loop_range2: 218s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 218s continue 218s 218s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 218s 218s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 218s continue 218s 218s 218s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 218s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 218s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 218s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 218s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 218s 218s 218s 218s 218s 218s 218s Target id: _cell.reciprocal_angle_alpha 218s Found explicit loop category alias: c for cell 218s Target id: _atom_sites_cartn_transform.mat_23 218s Target id: _cell.metric_tensor 218s Found explicit loop category alias: c for cell 218s Target id: _refln.hkl 218s Found explicit loop category alias: r for refln 218s Target id: _refln.a_meas 218s Target id: _refine_ls.f_calc_precision 218s Target id: _geom_hbond.distance_da 218s Found explicit loop category alias: g for geom_hbond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _exptl_crystal.colour 218s Target id: _reflns.limit_min 218s Found explicit loop category alias: t for reflns 218s Target id: _atom_sites_cartn_transform.mat_31 218s Target id: _cell.reciprocal_orthogonal_matrix 218s Target id: _atom_sites_cartn_transform.matrix 218s Target id: _cell_measurement_refln.hkl 218s Found explicit loop category alias: c for cell_measurement_refln 218s Target id: _cell.reciprocal_metric_tensor 218s Found explicit loop category alias: c for cell 218s Target id: _display_colour.rgb 218s Found explicit loop category alias: c for display_colour 218s Target id: _refln.intensity_calc 218s Target id: _refln.b_meas 218s Target id: _space_group.crystal_system 218s Target id: _atom_site_aniso.matrix_u 218s Found explicit loop category alias: a for atom_site_aniso 218s Target id: _refine_diff.density_rms 218s Target id: _diffrn_orient_matrix.ubij 218s Found explicit loop category alias: o for diffrn_orient_matrix 218s Target id: _refln.f_squared_meas_su 218s Target id: _model_site.radius_bond 218s Found explicit loop category alias: m for model_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_type 218s Target id: _atom_sites_fract_transform.vector 218s Found explicit loop category alias: t for atom_sites_fract_transform 218s Target id: _atom_sites_cartn_transform.vector 218s Target id: _atom_sites_cartn_transform.mat_33 218s Target id: geom_torsion 218s Syntax error at position 1410, line 7777 token =, value = 218s Surrounding text: .atom_site_label_1 = m1.label 218s .atom_site_label_2 *= m2.label 218s .atom_site_label_3 = m3.label 218s 218s Syntax error in method for geom_torsion; leaving as is 218s ("", 'SyntaxError()') 218s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 218s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 218s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 218s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 218s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 218s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 218s tok = call_errorfunc(self.errorfunc, errtoken, self) 218s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 218s r = errorfunc(token) 218s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 218s raise SyntaxError 218s None 218s Target id: _refln.a_calc 218s Target id: _atom_site.cartn_xyz 218s Found explicit loop category alias: a for atom_site 218s Target id: _cell.reciprocal_length_c 218s Target id: _refln.f_squared_meas 218s Target id: _cell.vector_a 218s Target id: _cell.convert_uiso_to_uij 218s Found explicit loop category alias: c for cell 218s Target id: _space_group_symop.seitz_matrix 218s Target id: _atom_site_aniso.matrix_b 218s Found explicit loop category alias: a for atom_site_aniso 218s Target id: _geom_hbond.distance_ha 218s Found explicit loop category alias: g for geom_hbond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _model_site.radius_contact 218s Found explicit loop category alias: m for model_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_type 218s Target id: atom_type 218s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 218s typelist = list() 218s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_atom_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for __pi1 in __loop_range1: 218s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 218s if type not in typelist: 218s typelist = drel_runtime.aug_append(typelist,type) 218s 218s 218s 218s for type in copy(typelist): 218s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 218s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 218s 218s 218s 218s Target id: geom_contact 218s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for __pi1 in __loop_range1: 218s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 218s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 218s 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range2 = range(len(ciffile[__pycitems[0]])) 218s for __pi2 in __loop_range2: 218s if ciffile["_model_site.symop"][__pi2]!='1_555': 218s continue 218s 218s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 218s 218s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 218s 218s label = ciffile["_model_site.label"][__pi2] 218s 218s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_space_group_symop.id'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range3 = range(len(ciffile[__pycitems[0]])) 218s for ns in __loop_range3: 218s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 218s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 218s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 218s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 218s tran = list( StarList([i,j,k])) 218s bxyz = drel_runtime.drel_add(axyz,tran) 218s 218s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 218s 218s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 218s 218s if dradc: 218s continue 218s 218s 218s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 218s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 218s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 218s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 218s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 218s 218s 218s 218s 218s 218s 218s 218s 218s 218s 218s 218s 218s Target id: _atom_type.radius_contact 218s Target id: _atom_sites_cartn_transform.mat_22 218s Target id: _space_group_symop.rt 218s Target id: _space_group_symop.id 218s Target id: _refln.f_meas 218s Target id: _cell.reciprocal_angle_gamma 218s Found explicit loop category alias: c for cell 218s Target id: geom_angle 218s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 218s dmin = ciffile['_geom.bond_distance_min'] 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for i in __loop_range1: 218s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range2 = range(len(ciffile[__pycitems[0]])) 218s for j in __loop_range2: 218s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 218s continue 218s 218s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 218s 218s d1 = numpy.linalg.norm( v1) 218s 218s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 218s continue 218s 218s 218s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 218s 218s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_model_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range3 = range(len(ciffile[__pycitems[0]])) 218s __loop_range3 = [a for a in __loop_range3 if a > j] 218s for k in __loop_range3: 218s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 218s continue 218s 218s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 218s 218s d2 = numpy.linalg.norm( v2) 218s 218s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 218s continue 218s 218s 218s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 218s 218s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 218s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 218s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 218s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 218s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 218s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 218s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 218s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 218s 218s 218s 218s 218s 218s 218s 218s 218s Target id: _atom_sites_fract_transform.matrix 218s Found explicit loop category alias: a for atom_sites_fract_transform 218s Target id: _diffrn_refln.hkl 218s Found explicit loop category alias: a for diffrn_refln 218s Target id: _atom_sites_cartn_transform.mat_32 218s Target id: _cell.reciprocal_length_a 218s Target id: _exptl_crystal.f_000 218s Target id: _diffrn_reflns.limit_max 218s Found explicit loop category alias: t for diffrn_reflns 218s Target id: _geom_angle.value 218s Found explicit loop category alias: a for geom_angle 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _diffrn_orient_refln.hkl 218s Found explicit loop category alias: a for diffrn_orient_refln 218s Target id: _cell.atomic_mass 218s Target id: _refln.f_complex 218s Found explicit loop category alias: r for refln 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_type_scat 218s Target id: _refln.d_spacing 218s Target id: _diffrn_reflns.limit_min 218s Found explicit loop category alias: t for diffrn_reflns 218s Target id: _atom_site.type_symbol 218s Target id: _refln.form_factor_table 218s Found explicit loop category alias: r for refln 218s Target id: _atom_sites_cartn_transform.mat_11 218s Target id: _refine_ls.r_factor_all 218s Target id: _refln.phase_calc 218s Target id: _cell.vector_c 218s Target id: _atom_type.key 218s Target id: _model_site.adp_eigen_system 218s Target id: _geom_contact.distance 218s Found explicit loop category alias: c for geom_contact 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _cell.reciprocal_vector_b 218s Found explicit loop category alias: c for cell 218s Target id: _reflns.limit_max 218s Found explicit loop category alias: t for reflns 218s Target id: _refine_diff.density_max 218s Target id: _refln.b_calc 218s Target id: _atom_sites_cartn_transform.mat_12 218s Target id: _diffrn_standard_refln.hkl 218s Found explicit loop category alias: d for diffrn_standard_refln 218s Target id: _atom_type.number_in_cell 218s Found explicit loop category alias: t for atom_type 218s Target id: _space_group_symop.t 218s Target id: _space_group.multiplicity 218s Target id: _cell.reciprocal_vector_c 218s Found explicit loop category alias: c for cell 218s Target id: _model_site.cartn_xyz 218s Found explicit loop category alias: m for model_site 218s Target id: _refln.f_calc 218s Target id: _exptl_crystal.density_diffrn 218s Target id: _geom_hbond.distance_dh 218s Found explicit loop category alias: g for geom_hbond 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_site 218s Target id: _atom_sites_cartn_transform.mat_21 218s Target id: model_site 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_type 218s Found category used as item tag: subscribing 218s Set sub_subject to atom_type 218s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 218s atomlist = list() 218s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_atom_site.label'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for __pi1 in __loop_range1: 218s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 218s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 218s 218s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 218s 218s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 218s 218s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 218s 218s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 218s 218s 218s molelist = list() 218s dmin = ciffile['_geom.bond_distance_min'] 218s m = 0 218s n = 0 218s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 218s if m1!=0: 218s continue 218s 218s m = drel_runtime.aug_add(m,1) 218s 218s n = drel_runtime.aug_add(n,1) 218s 218s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 218s 218s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 218s 218s while True: 218s connect = "no" 218s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 218s if m2!=m: 218s continue 218s 218s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 218s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 218s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_space_group_symop.id'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range2 = range(len(ciffile[__pycitems[0]])) 218s for ns in __loop_range2: 218s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 218s bxyz,tran = Closest( axyz,a2,ciffile) 218s 218s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 218s 218s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 218s 218s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 218s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 218s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 218s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 218s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 218s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 218s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 218s def Closest (v,w,ciffile): 218s d = numpy.subtract(v,w) 218s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 218s 218s Closest = list( [drel_runtime.drel_add(v,t),t]) 218s 218s 218s return Closest 218s 218s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 218s def AtomType (s,ciffile): 218s m = len( s) 218s n = 1 218s 218s if m>1 and s[1] not in '0123456789': 218s n = 2 218s 218s 218s if m>2 and s[2] in '+-': 218s n = 3 218s 218s 218s if m>3 and s[3] in '+-': 218s n = 4 218s 218s 218s AtomType = s[0:n] 218s 218s 218s return AtomType 218s 218s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 218s def SymKey (s,ciffile): 218s if s=='.': 218s n = 1 218s 218s else: 218s n = int( s[0]) 218s 218s SymKey = n 218s 218s 218s return SymKey 218s 218s Set sub_subject to space_group_symop 218s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 218s def SymEquiv (c,x,ciffile): 218s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 218s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 218s 218s 218s return SymEquiv 218s 218s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 218s def SymLat (s,ciffile): 218s if s[0]==' ': 218s v = StarList([5,5,5]) 218s 218s else: 218s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 218s 218s SymLat = numpy.subtract(v,5) 218s 218s 218s return SymLat 218s 218s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 218s def SeitzFromJones (j,ciffile): 218s joneschrs = "123456xyz/,+- " 218s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 218s 218s axis = 0 218s 218s sign = 1 218s 218s inum = 0 218s 218s for i in range(0,numpy.subtract(len( j),1)+1,1): 218s c = j[i] 218s if c not in joneschrs: 218s print( 'illegal char in symmetry xyz') 218s 218s 218s if c==' ': 218s continue 218s 218s 218s if c==',': 218s axis = drel_runtime.aug_add(axis,1) 218s inum = 0 218s 218s sign = 1 218s 218s 218s elif c=='+': 218s sign = drel_runtime.drel_dot(+1,1) 218s 218s elif c=='-': 218s sign = drel_runtime.drel_dot(-1,1) 218s 218s elif c=='x': 218s s[axis,0] = sign 218s 218s elif c=='y': 218s s[axis,1] = sign 218s 218s elif c=='z': 218s s[axis,2] = sign 218s 218s else: 218s if inum==0: 218s m = int( c) 218s 218s if inum==1 and c!='/': 218s print( 'illegal num in symmetry xyz') 218s 218s 218s if inum==2: 218s n = int( c) 218s if n==5: 218s print( 'illegal translation in symmetry xyz') 218s 218s 218s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 218s 218s sign = 1 218s 218s 218s 218s inum = drel_runtime.aug_add(inum,1) 218s 218s 218s 218s 218s 218s SeitzFromJones = s 218s 218s 218s return SeitzFromJones 218s 218s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 218s def Symop (n,t,ciffile): 218s d = drel_runtime.drel_add(t,5) 218s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 218s 218s 218s return Symop 218s 218s All recursive calls will set allow_defaults to False 218s Recursion watch: call stack: ['model_site'] 218s Aliases for model_site: [] 218s **Tried pullbacks, obtained for MODEL {} 218s Executing function for model_site: 218s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 218s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x'] 218s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 218s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 218s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 218s Executing function for _atom_site.fract_xyz: 218s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 218s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 218s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 218s Function passed variables 0.5505 0.6374 0.1605 218s Function passed variables 0.4009 0.5162 0.229 218s Function passed variables 0.2501 0.5707 0.6014 218s Function passed variables 0.417 0.693 0.4954 218s Function passed variables 0.3145 0.6704 0.6425 218s Function passed variables 0.2789 0.7488 0.8378 218s Function passed variables 0.3417 0.8529 0.8859 218s Function passed variables 0.4445 0.8778 0.7425 218s Function passed variables 0.4797 0.7975 0.5487 218s Function passed variables 0.4549 0.6092 0.2873 218s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 218s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 218s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 218s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 218s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 218s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 218s Aliases for _atom_sites_cartn_transform.matrix: [] 218s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 218s Executing function for _atom_sites_cartn_transform.matrix: 218s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 218s Aliases for _atom_sites_cartn_transform.mat_11: [] 218s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 218s Executing function for _atom_sites_cartn_transform.mat_11: 218s _cell.length_a: is_value False provide_value True value '11.520(12)' 218s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 218s Multiply 11.52 and 0.9998942911478927 218s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 218s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 218s Executing function for _cell.reciprocal_angle_gamma: 218s _cell.angle_alpha: is_value False provide_value True value '90.00000' 218s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 218s Multiply 6.123233995736766e-17 and -0.014539825647274367 218s _cell.angle_gamma: is_value False provide_value True value '90.00000' 218s _cell.angle_alpha: is_value False provide_value True value '90.00000' 218s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 218s Multiply 1.0 and 0.9998942911478927 218s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 218s Multiply 11.518782234023725 and 1.0 218s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 218s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 218s Aliases for _atom_sites_cartn_transform.mat_12: [] 219s Executing function for _atom_sites_cartn_transform.mat_12: 219s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 219s Aliases for _atom_sites_cartn_transform.mat_13: [] 219s Executing function for _atom_sites_cartn_transform.mat_13: 219s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 219s Aliases for _atom_sites_cartn_transform.mat_21: [] 219s Executing function for _atom_sites_cartn_transform.mat_21: 219s _cell.length_a: is_value False provide_value True value '11.520(12)' 219s Multiply -1 and 11.52 219s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 219s Multiply -11.52 and 0.9998942911478927 219s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 219s Multiply -11.518782234023725 and -1.6081226496766364e-16 219s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 219s Aliases for _atom_sites_cartn_transform.mat_22: [] 219s Executing function for _atom_sites_cartn_transform.mat_22: 219s _cell.length_b: is_value False provide_value True value '11.210(11)' 219s _cell.angle_alpha: is_value False provide_value True value '90.00000' 219s Multiply 11.21 and 1.0 219s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 219s Aliases for _atom_sites_cartn_transform.mat_23: [] 219s Executing function for _atom_sites_cartn_transform.mat_23: 219s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 219s Aliases for _atom_sites_cartn_transform.mat_31: [] 219s Executing function for _atom_sites_cartn_transform.mat_31: 219s _cell.length_a: is_value False provide_value True value '11.520(12)' 219s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 219s Multiply 11.52 and -0.014539825647274367 219s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 219s Aliases for _atom_sites_cartn_transform.mat_32: [] 219s Executing function for _atom_sites_cartn_transform.mat_32: 219s _cell.length_b: is_value False provide_value True value '11.210(11)' 219s _cell.angle_alpha: is_value False provide_value True value '90.00000' 219s Multiply 11.21 and 6.123233995736766e-17 219s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 219s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 219s Aliases for _atom_sites_cartn_transform.mat_33: [] 219s Executing function for _atom_sites_cartn_transform.mat_33: 219s _cell.length_c: is_value False provide_value True value '4.920(5)' 219s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 219s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 219s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 219s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 219s Executing function for _atom_site.type_symbol: 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s Function passed variables 'o1' 219s Function passed variables 'o2' 219s Function passed variables 'o3' 219s Function passed variables 'c1' 219s Function passed variables 'c2' 219s Function passed variables 'c3' 219s Function passed variables 'c4' 219s Function passed variables 'c5' 219s Function passed variables 'c6' 219s Function passed variables 'c7' 219s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv'] 219s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 219s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s Keyed packet: ['o', 0, 15.999, 12.0] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 219s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 219s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 219s Derivation of _atom_type.radius_bond failed, None returned 219s Warning: no way of deriving item model_site, allow_defaults is False 219s All recursive calls will set allow_defaults to True 219s Recursion watch: call stack: ['model_site'] 219s Aliases for model_site: [] 219s **Tried pullbacks, obtained for MODEL {} 219s Executing function for model_site: 219s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 219s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x'] 219s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s Keyed packet: ['o', 0, 15.999, 12.0] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 219s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 219s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 219s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 219s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 219s Executing function for _atom_type.radius_contact: 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s Function passed variables 0.74 219s Function passed variables 0.77 219s Function passed variables 0.37 219s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.radius_bond', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 219s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']:3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 219s 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 219s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 219s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 219s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 219s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 219s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 219s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 219s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 219s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 219s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 219s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 219s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 219s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 219s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 219s **Tried pullbacks, obtained for geom {} 219s Set _geom.bond_distance_min to derived value 0.2 219s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 219s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 219s Set _geom.bond_distance_incr to derived value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.operation_xyz'] 219s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 219s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 219s Aliases for _space_group_symop.r: [] 219s Executing function for _space_group_symop.r: 219s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 219s Aliases for _space_group_symop.seitz_matrix: [] 219s Executing function for _space_group_symop.seitz_matrix: 219s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 219s Function passed variables '+x,+y,+z' 219s Multiply 1 and 1 219s Multiply 1 and 1 219s Multiply 1 and 1 219s Function passed variables '1/2-x,1/2+y,-z' 219s Multiply 1 and 1 219s Multiply -1 and 1 219s Multiply 1 and 1 219s Multiply 1 and 1 219s Multiply -1 and 1 219s Function passed variables '-x,-y,-z' 219s Multiply -1 and 1 219s Multiply -1 and 1 219s Multiply -1 and 1 219s Function passed variables '1/2+x,1/2-y,+z' 219s Multiply 1 and 1 219s Multiply 1 and 1 219s Multiply 1 and 1 219s Multiply -1 and 1 219s Multiply 1 and 1 219s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 219s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 219s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 219s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 219s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 219s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 219s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 219s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 219s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 219s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 219s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 219s Aliases for _space_group_symop.t: [] 219s Executing function for _space_group_symop.t: 219s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s Function passed variables array([[1., 0., 0., 0.], 219s [0., 1., 0., 0.], 219s [0., 0., 1., 0.], 219s [0., 0., 0., 1.]]) 219s Function passed variables array([[-1. , 0. , 0. , 0.5], 219s [ 0. , 1. , 0. , 0.5], 219s [ 0. , 0. , -1. , 0. ], 219s [ 0. , 0. , 0. , 1. ]]) 219s Function passed variables array([[-1., 0., 0., 0.], 219s [ 0., -1., 0., 0.], 219s [ 0., 0., -1., 0.], 219s [ 0., 0., 0., 1.]]) 219s Function passed variables array([[ 1. , 0. , 0. , 0.5], 219s [ 0. , -1. , 0. , 0.5], 219s [ 0. , 0. , 1. , 0. ], 219s [ 0. , 0. , 0. , 1. ]]) 219s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 219s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 219s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., 1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[-1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[ 1., 0., 0.], 219s [ 0., -1., 0.], 219s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 219s _geom.bond_distance_incr: is_value True provide_value True value 0.2 219s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 219s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 219s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 219s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 219s Multiply array([[1., 0., 0.], 219s [0., 1., 0.], 219s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 219s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 219s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 219s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 219s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 219s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 220s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 220s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 220s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 220s _geom.bond_distance_incr: is_value True provide_value True value 0.2 220s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 220s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 220s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[1., 0., 0.], 220s [0., 1., 0.], 220s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., 1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[-1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 220s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s Multiply array([[ 1., 0., 0.], 220s [ 0., -1., 0.], 220s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 220s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 220s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 220s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 220s Adding _model_site.label, found pre-existing names: [] 220s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 220s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 220s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 220s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop'] 220s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 220s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz'] 220s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 220s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.label', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz'] 220s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 220s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz'] 220s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 220s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 220s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 220s Adding _model_site.index, found pre-existing names: ['_model_site.radius_bond', '_model_site.radius_contact', '_model_site.label', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz'] 220s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 220s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 220s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 220s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.label', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.fract_xyz'] 220s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 220s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 220s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 220s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 220s Fixing item order for [] 220s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 220s **Updated block: 220s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 220s _chemical_formula.weight: is_value False provide_value False value '132.07' 220s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 220s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 220s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 220s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 220s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 220s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 220s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 220s _cell.length_a: is_value False provide_value False value '11.520(12)' 220s _cell.length_b: is_value False provide_value False value '11.210(11)' 220s _cell.length_c: is_value False provide_value False value '4.920(5)' 220s _cell.angle_alpha: is_value False provide_value False value '90.00000' 220s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 220s _cell.angle_gamma: is_value False provide_value False value '90.00000' 220s _cell.volume: is_value False provide_value False value '635.3' 220s _cell.formula_units_z: is_value False provide_value False value '4' 220s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 220s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 220s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 220s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 220s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 220s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 220s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 220s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 220s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 220s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 220s Turning [0.74, 0.77, 0.37] into string 220s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 220s Turning [1.99, 2.02, 1.62] into string 220s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 220s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 220s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 220s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 220s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 220s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 220s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 220s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 220s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 220s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 220s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 220s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 220s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 220s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 220s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 220s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 220s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 220s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 220s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 220s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 220s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 220s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 220s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 220s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 220s Turning 90.00000000000001 into string 220s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 220s Turning 11.518782234023725 into string 220s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 220s Turning 0.0 into string 220s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 220s Turning 0.0 into string 220s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 220s Turning 1.8523614607226397e-15 into string 220s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 220s Turning 11.21 into string 220s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 220s Turning 0.0 into string 220s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 220s Turning -0.1674987914566007 into string 220s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 220s Turning 6.864145309220915e-16 into string 220s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 220s Turning 4.92 into string 220s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 220s _geom.bond_distance_min: is_value True provide_value False value 0.2 220s Turning 0.2 into string 220s _geom.bond_distance_incr: is_value True provide_value False value 0.2 220s Turning 0.2 into string 220s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 220s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 220s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]]. 220s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 220s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 220s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 220s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 220s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 220s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 220s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 220s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 220s 220s _chemical_formula.sum 'C7 H6 O3' 220s _chemical_formula.weight 132.07 220s _space_group.crystal_system monoclinic 220s _space_group.name_H-M_full P_1_21/a_1 220s _space_group.name_Hall -p_2yab 220s loop_ 220s _space_group_symop.operation_xyz 220s _space_group_symop.seitz_matrix 220s _space_group_symop.r 220s _space_group_symop.t 220s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 220s [0.0 1.0 0.0 0.0] 220s [0.0 0.0 1.0 0.0] 220s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 220s [0.0 1.0 0.0] 220s [0.0 0.0 1.0]] [0.0 0.0 0.0] 220s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 220s [0.0 1.0 0.0 0.5] 220s [0.0 0.0 -1.0 0.0] 220s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 220s [0.0 1.0 0.0] 220s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 220s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 220s [0.0 -1.0 0.0 0.0] 220s [0.0 0.0 -1.0 0.0] 220s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 220s [0.0 -1.0 0.0] 220s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 220s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 220s [0.0 -1.0 0.0 0.5] 220s [0.0 0.0 1.0 0.0] 220s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 220s [0.0 -1.0 0.0] 220s [0.0 0.0 1.0]] [0.5 0.5 0.0] 220s _cell.length_a 11.520(12) 220s _cell.length_b 11.210(11) 220s _cell.length_c 4.920(5) 220s _cell.angle_alpha 90.00000 220s _cell.angle_beta 90.8331(5) 220s _cell.angle_gamma 90.00000 220s _cell.volume 635.3 220s _cell.formula_units_Z 4 220s _exptl_crystal.density_diffrn 1.444 220s _exptl_crystal.density_meas 1.234 220s _diffrn_radiation.type 'Cu K\a' 220s loop_ 220s _diffrn_radiation_wavelength.id 220s _diffrn_radiation_wavelength.value 220s lambda1 1.5418 220s loop_ 220s _atom_type.symbol 220s _atom_type.oxidation_number 220s _atom_type.atomic_mass 220s _atom_type.number_in_cell 220s _atom_type.radius_bond 220s _atom_type.radius_contact 220s O 0 15.999 12 0.74 1.99 220s C 0 12.011 28 0.77 2.02 220s H 0 1.008 24 0.37 1.62 220s loop_ 220s _atom_type_scat.symbol 220s _atom_type_scat.dispersion_real 220s _atom_type_scat.dispersion_imag 220s _atom_type_scat.source 220s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 220s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 220s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 220s loop_ 220s _atom_site.label 220s _atom_site.fract_x 220s _atom_site.fract_y 220s _atom_site.fract_z 220s _atom_site.U_iso_or_equiv 220s _atom_site.adp_type 220s _atom_site.occupancy 220s _atom_site.fract_xyz 220s _atom_site.type_symbol 220s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 220s [0.5505 0.6374 0.1605] o 220s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 220s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 220s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 220s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 220s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 220s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 220s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 220s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 220s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 220s loop_ 220s _atom_site_aniso.label 220s _atom_site_aniso.U_11 220s _atom_site_aniso.U_22 220s _atom_site_aniso.U_33 220s _atom_site_aniso.U_12 220s _atom_site_aniso.U_13 220s _atom_site_aniso.U_23 220s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 220s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 220s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 220s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 220s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 220s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 220s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 220s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 220s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 220s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 220s loop_ 220s _refln.index_h 220s _refln.index_k 220s _refln.index_l 220s _refln.F_meas 220s _refln.F_calc 220s 0 0 3 26.557 23.993 220s 0 1 1 33.109 32.058 220s 1 1 1 9.008 6.604 220s _cell.reciprocal_angle_gamma 90.00000000000001 220s _atom_sites_cartn_transform.mat_11 11.518782234023725 220s _atom_sites_cartn_transform.mat_12 0.0 220s _atom_sites_cartn_transform.mat_13 0.0 220s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 220s _atom_sites_cartn_transform.mat_22 11.21 220s _atom_sites_cartn_transform.mat_23 0.0 220s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 220s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 220s _atom_sites_cartn_transform.mat_33 4.92 220s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 220s [1.8523614607226397e-15 11.21 0.0] 220s [-0.1674987914566007 6.864145309220915e-16 220s 4.92]] 220s _geom.bond_distance_min 0.2 220s _geom.bond_distance_incr 0.2 220s loop_ 220s _model_site.label 220s _model_site.symop 220s _model_site.fract_xyz 220s _model_site.Cartn_xyz 220s _model_site.radius_bond 220s _model_site.radius_contact 220s _model_site.index 220s _model_site.mole_index 220s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 220s 7.145254000000001 220s 0.6974519153031418] 0.74 1.99 220s 1 1 220s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 220s 1.3373207997663927] 0.77 2.02 2 1 220s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 220s 1.0595297345050492] 0.74 1.99 3 1 220s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 220s 2.3675210039625982] 0.77 2.02 4 1 220s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 220s 3.1084216300868994] 0.77 2.02 5 1 220s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 220s 2.619254829738269] 0.77 2.02 6 1 220s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 220s 2.9169965522567045] 0.74 1.99 7 1 220s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 220s 4.075260587062755] 0.77 2.02 8 1 220s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 220s 3.578646787197542] 0.77 2.02 9 1 220s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 220s 4.30139366295928] 0.77 2.02 10 1 220s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 220s 1.0595297345050492] 0.74 1.99 11 2 220s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 220s 2.9169965522567045] 0.74 1.99 12 3 220s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 220s 2.3675210039625982] 0.77 2.02 13 4 220s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 220s 3.1084216300868994] 0.77 2.02 14 5 220s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 220s 4.075260587062755] 0.77 2.02 15 6 220s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 220s 4.30139366295928] 0.77 2.02 16 7 220s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 220s 3.578646787197542] 0.77 2.02 17 8 220s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 220s 2.619254829738269] 0.77 2.02 18 9 220s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 223s 1.3373207997663927] 0.77 2.02 19 10 223s CIF_CORE3.0.06 is a DDLm dictionary 223s Import mode All applied to following frames 223s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 223s TEMPL_ATTR1.4.08 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:[] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{} 223s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 223s COM_VAL1.4.05 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:[] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{} 223s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 223s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 223s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 223s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 223s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 223s Doing full dictionary initialisation 223s Target id: _exptl_crystal_face.hkl 223s Found explicit loop category alias: f for exptl_crystal_face 223s Target id: _geom_bond.distance 223s Found explicit loop category alias: b for geom_bond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _refln.sin_theta_over_lambda 223s Found explicit loop category alias: r for refln 223s Target id: _cell.orthogonal_matrix 223s Found explicit loop category alias: c for cell 223s Target id: _geom_hbond.angle_dha 223s Found explicit loop category alias: a for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _atom_type_scat.dispersion_imag 223s Found explicit loop category alias: q for atom_type_scat 223s Target id: _refine_diff.density_min 223s Target id: geom_bond 223s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 223s dmin = ciffile['_geom.bond_distance_min'] 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for i in __loop_range1: 223s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for j in __loop_range2: 223s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 223s continue 223s 223s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 223s 223s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 223s continue 223s 223s 223s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 223s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 223s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 223s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 223s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 223s 223s 223s 223s 223s 223s 223s Target id: _cell.reciprocal_angle_alpha 223s Found explicit loop category alias: c for cell 223s Target id: _atom_sites_cartn_transform.mat_23 223s Target id: _cell.metric_tensor 223s Found explicit loop category alias: c for cell 223s Target id: _refln.hkl 223s Found explicit loop category alias: r for refln 223s Target id: _refln.a_meas 223s Target id: _refine_ls.f_calc_precision 223s Target id: _geom_hbond.distance_da 223s Found explicit loop category alias: g for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _exptl_crystal.colour 223s Target id: _reflns.limit_min 223s Found explicit loop category alias: t for reflns 223s Target id: _atom_sites_cartn_transform.mat_31 223s Target id: _cell.reciprocal_orthogonal_matrix 223s Target id: _atom_sites_cartn_transform.matrix 223s Target id: _cell_measurement_refln.hkl 223s Found explicit loop category alias: c for cell_measurement_refln 223s Target id: _cell.reciprocal_metric_tensor 223s Found explicit loop category alias: c for cell 223s Target id: _display_colour.rgb 223s Found explicit loop category alias: c for display_colour 223s Target id: _refln.intensity_calc 223s Target id: _refln.b_meas 223s Target id: _space_group.crystal_system 223s Target id: _atom_site_aniso.matrix_u 223s Found explicit loop category alias: a for atom_site_aniso 223s Target id: _refine_diff.density_rms 223s Target id: _diffrn_orient_matrix.ubij 223s Found explicit loop category alias: o for diffrn_orient_matrix 223s Target id: _refln.f_squared_meas_su 223s Target id: _model_site.radius_bond 223s Found explicit loop category alias: m for model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s Target id: _atom_sites_fract_transform.vector 223s Found explicit loop category alias: t for atom_sites_fract_transform 223s Target id: _atom_sites_cartn_transform.vector 223s Target id: _atom_sites_cartn_transform.mat_33 223s Target id: geom_torsion 223s Syntax error at position 1410, line 13831 token =, value = 223s Surrounding text: .atom_site_label_1 = m1.label 223s .atom_site_label_2 *= m2.label 223s .atom_site_label_3 = m3.label 223s 223s Syntax error in method for geom_torsion; leaving as is 223s ("", 'SyntaxError()') 223s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 223s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 223s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 223s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 223s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 223s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 223s tok = call_errorfunc(self.errorfunc, errtoken, self) 223s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 223s r = errorfunc(token) 223s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 223s raise SyntaxError 223s None 223s Target id: _refln.a_calc 223s Target id: _atom_site.cartn_xyz 223s Found explicit loop category alias: a for atom_site 223s Target id: _cell.reciprocal_length_c 223s Target id: _refln.f_squared_meas 223s Target id: _cell.vector_a 223s Target id: _cell.convert_uiso_to_uij 223s Found explicit loop category alias: c for cell 223s Target id: _space_group_symop.seitz_matrix 223s Target id: _atom_site_aniso.matrix_b 223s Found explicit loop category alias: a for atom_site_aniso 223s Target id: _geom_hbond.distance_ha 223s Found explicit loop category alias: g for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _model_site.radius_contact 223s Found explicit loop category alias: m for model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s Target id: atom_type 223s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 223s typelist = list() 223s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_atom_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 223s if type not in typelist: 223s typelist = drel_runtime.aug_append(typelist,type) 223s 223s 223s 223s for type in copy(typelist): 223s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 223s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 223s 223s 223s 223s Target id: geom_contact 223s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 223s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 223s 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_model_site.symop"][__pi2]!='1_555': 223s continue 223s 223s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 223s 223s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 223s 223s label = ciffile["_model_site.label"][__pi2] 223s 223s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_space_group_symop.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range3 = range(len(ciffile[__pycitems[0]])) 223s for ns in __loop_range3: 223s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 223s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 223s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 223s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 223s tran = list( StarList([i,j,k])) 223s bxyz = drel_runtime.drel_add(axyz,tran) 223s 223s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 223s 223s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 223s 223s if dradc: 223s continue 223s 223s 223s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 223s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 223s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 223s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 223s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s Target id: _atom_type.radius_contact 223s Target id: _atom_sites_cartn_transform.mat_22 223s Target id: _space_group_symop.rt 223s Target id: _space_group_symop.id 223s Target id: _refln.f_meas 223s Target id: _cell.reciprocal_angle_gamma 223s Found explicit loop category alias: c for cell 223s Target id: geom_angle 223s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 223s dmin = ciffile['_geom.bond_distance_min'] 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for i in __loop_range1: 223s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for j in __loop_range2: 223s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 223s continue 223s 223s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 223s 223s d1 = numpy.linalg.norm( v1) 223s 223s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 223s continue 223s 223s 223s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 223s 223s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range3 = range(len(ciffile[__pycitems[0]])) 223s __loop_range3 = [a for a in __loop_range3 if a > j] 223s for k in __loop_range3: 223s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 223s continue 223s 223s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 223s 223s d2 = numpy.linalg.norm( v2) 223s 223s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 223s continue 223s 223s 223s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 223s 223s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 223s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 223s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 223s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 223s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 223s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 223s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 223s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 223s 223s 223s 223s 223s 223s 223s 223s 223s Target id: _atom_sites_fract_transform.matrix 223s Found explicit loop category alias: a for atom_sites_fract_transform 223s Target id: _diffrn_refln.hkl 223s Found explicit loop category alias: a for diffrn_refln 223s Target id: _atom_sites_cartn_transform.mat_32 223s Target id: _cell.reciprocal_length_a 223s Target id: _exptl_crystal.f_000 223s Target id: _diffrn_reflns.limit_max 223s Found explicit loop category alias: t for diffrn_reflns 223s Target id: _geom_angle.value 223s Found explicit loop category alias: a for geom_angle 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _diffrn_orient_refln.hkl 223s Found explicit loop category alias: a for diffrn_orient_refln 223s Target id: _cell.atomic_mass 223s Target id: _refln.f_complex 223s Found explicit loop category alias: r for refln 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type_scat 223s Target id: _refln.d_spacing 223s Target id: _diffrn_reflns.limit_min 223s Found explicit loop category alias: t for diffrn_reflns 223s Target id: _atom_site.type_symbol 223s Target id: _refln.form_factor_table 223s Found explicit loop category alias: r for refln 223s Target id: _atom_sites_cartn_transform.mat_11 223s Target id: _refine_ls.r_factor_all 223s Target id: _refln.phase_calc 223s Target id: _cell.vector_c 223s Target id: _atom_type.key 223s Target id: _model_site.adp_eigen_system 223s Target id: _geom_contact.distance 223s Found explicit loop category alias: c for geom_contact 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _cell.reciprocal_vector_b 223s Found explicit loop category alias: c for cell 223s Target id: _reflns.limit_max 223s Found explicit loop category alias: t for reflns 223s Target id: _refine_diff.density_max 223s Target id: _refln.b_calc 223s Target id: _atom_sites_cartn_transform.mat_12 223s Target id: _diffrn_standard_refln.hkl 223s Found explicit loop category alias: d for diffrn_standard_refln 223s Target id: _atom_type.number_in_cell 223s Found explicit loop category alias: t for atom_type 223s Target id: _space_group_symop.t 223s Target id: _space_group.multiplicity 223s Target id: _cell.reciprocal_vector_c 223s Found explicit loop category alias: c for cell 223s Target id: _model_site.cartn_xyz 223s Found explicit loop category alias: m for model_site 223s Target id: _refln.f_calc 223s Target id: _exptl_crystal.density_diffrn 223s Target id: _geom_hbond.distance_dh 223s Found explicit loop category alias: g for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _atom_sites_cartn_transform.mat_21 223s Target id: model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 223s atomlist = list() 223s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_atom_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 223s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 223s 223s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 223s 223s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 223s 223s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 223s 223s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 223s 223s 223s molelist = list() 223s dmin = ciffile['_geom.bond_distance_min'] 223s m = 0 223s n = 0 223s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 223s if m1!=0: 223s continue 223s 223s m = drel_runtime.aug_add(m,1) 223s 223s n = drel_runtime.aug_add(n,1) 223s 223s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 223s 223s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 223s 223s while True: 223s connect = "no" 223s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 223s if m2!=m: 223s continue 223s 223s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 223s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 223s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_space_group_symop.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for ns in __loop_range2: 223s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 223s bxyz,tran = Closest( axyz,a2,ciffile) 223s 223s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 223s 223s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 223s 223s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 223s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 223s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 223s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 223s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 223s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 223s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 223s def Closest (v,w,ciffile): 223s d = numpy.subtract(v,w) 223s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 223s 223s Closest = list( [drel_runtime.drel_add(v,t),t]) 223s 223s 223s return Closest 223s 223s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 223s def AtomType (s,ciffile): 223s m = len( s) 223s n = 1 223s 223s if m>1 and s[1] not in '0123456789': 223s n = 2 223s 223s 223s if m>2 and s[2] in '+-': 223s n = 3 223s 223s 223s if m>3 and s[3] in '+-': 223s n = 4 223s 223s 223s AtomType = s[0:n] 223s 223s 223s return AtomType 223s 223s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 223s def SymKey (s,ciffile): 223s if s=='.': 223s n = 1 223s 223s else: 223s n = int( s[0]) 223s 223s SymKey = n 223s 223s 223s return SymKey 223s 223s Set sub_subject to space_group_symop 223s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 223s def SymEquiv (c,x,ciffile): 223s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 223s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 223s 223s 223s return SymEquiv 223s 223s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 223s def SymLat (s,ciffile): 223s if s[0]==' ': 223s v = StarList([5,5,5]) 223s 223s else: 223s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 223s 223s SymLat = numpy.subtract(v,5) 223s 223s 223s return SymLat 223s 223s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 223s def SeitzFromJones (j,ciffile): 223s joneschrs = "123456xyz/,+- " 223s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 223s 223s axis = 0 223s 223s sign = 1 223s 223s inum = 0 223s 223s for i in range(0,numpy.subtract(len( j),1)+1,1): 223s c = j[i] 223s if c not in joneschrs: 223s print( 'illegal char in symmetry xyz') 223s 223s 223s if c==' ': 223s continue 223s 223s 223s if c==',': 223s axis = drel_runtime.aug_add(axis,1) 223s inum = 0 223s 223s sign = 1 223s 223s 223s elif c=='+': 223s sign = drel_runtime.drel_dot(+1,1) 223s 223s elif c=='-': 223s sign = drel_runtime.drel_dot(-1,1) 223s 223s elif c=='x': 223s s[axis,0] = sign 223s 223s elif c=='y': 223s s[axis,1] = sign 223s 223s elif c=='z': 223s s[axis,2] = sign 223s 223s else: 223s if inum==0: 223s m = int( c) 223s 223s if inum==1 and c!='/': 223s print( 'illegal num in symmetry xyz') 223s 223s 223s if inum==2: 223s n = int( c) 223s if n==5: 223s print( 'illegal translation in symmetry xyz') 223s 223s 223s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 223s 223s sign = 1 223s 223s 223s 223s inum = drel_runtime.aug_add(inum,1) 223s 223s 223s 223s 223s 223s SeitzFromJones = s 223s 223s 223s return SeitzFromJones 225s . 225s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 225s def Symop (n,t,ciffile): 225s d = drel_runtime.drel_add(t,5) 225s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 225s 225s 225s return Symop 225s 225s _cell.volume: is_value False provide_value False value '635.3' 225s All recursive calls will set allow_defaults to False 225s Recursion watch: call stack: ['_cell.volume'] 225s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 225s Executing function for _cell.volume: 225s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 225s Aliases for _cell.vector_a: [] 225s Executing function for _cell.vector_a: 225s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 225s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 225s Executing function for _cell.orthogonal_matrix: 225s _cell.length_a: is_value False provide_value True value '11.520(12)' 225s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 225s Multiply 11.52 and 0.9998942911478927 225s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 225s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 225s Executing function for _cell.reciprocal_angle_gamma: 225s _cell.angle_alpha: is_value False provide_value True value '90.00000' 225s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 225s Multiply 6.123233995736766e-17 and -0.014539825647274367 225s _cell.angle_gamma: is_value False provide_value True value '90.00000' 225s _cell.angle_alpha: is_value False provide_value True value '90.00000' 225s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 225s Multiply 1.0 and 0.9998942911478927 225s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 225s Multiply 11.518782234023725 and 1.0 225s _cell.length_a: is_value False provide_value True value '11.520(12)' 225s Multiply -1 and 11.52 225s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 225s Multiply -11.52 and 0.9998942911478927 225s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 225s Multiply -11.518782234023725 and -1.6081226496766364e-16 225s _cell.length_b: is_value False provide_value True value '11.210(11)' 225s _cell.angle_alpha: is_value False provide_value True value '90.00000' 225s Multiply 11.21 and 1.0 225s _cell.length_a: is_value False provide_value True value '11.520(12)' 225s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 225s Multiply 11.52 and -0.014539825647274367 225s _cell.length_b: is_value False provide_value True value '11.210(11)' 225s _cell.angle_alpha: is_value False provide_value True value '90.00000' 225s Multiply 11.21 and 6.123233995736766e-17 225s _cell.length_c: is_value False provide_value True value '4.920(5)' 225s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 225s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 225s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 225s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 225s Aliases for _cell.vector_b: [] 225s Executing function for _cell.vector_b: 225s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 225s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 225s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 225s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 225s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 225s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 225s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 225s Executing function for _cell.vector_c: 225s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 225s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 225s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 225s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 225s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 225s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 225s Set _cell.volume to derived value 635.2977003095574 225s Result: 635.2977003095574 Target: '635.3' 225s CIF_CORE3.0.06 is a DDLm dictionary 225s Import mode All applied to following frames 225s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 225s TEMPL_ATTR1.4.08 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 225s COM_VAL1.4.05 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 225s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 225s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 225s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 226s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 226s Doing full dictionary initialisation 226s Target id: _exptl_crystal_face.hkl 226s Found explicit loop category alias: f for exptl_crystal_face 226s Target id: _geom_bond.distance 226s Found explicit loop category alias: b for geom_bond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _refln.sin_theta_over_lambda 226s Found explicit loop category alias: r for refln 226s Target id: _cell.orthogonal_matrix 226s Found explicit loop category alias: c for cell 226s Target id: _geom_hbond.angle_dha 226s Found explicit loop category alias: a for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _atom_type_scat.dispersion_imag 226s Found explicit loop category alias: q for atom_type_scat 226s Target id: _refine_diff.density_min 226s Target id: geom_bond 226s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 226s dmin = ciffile['_geom.bond_distance_min'] 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for i in __loop_range1: 226s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for j in __loop_range2: 226s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 226s continue 226s 226s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 226s 226s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 226s continue 226s 226s 226s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 226s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 226s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 226s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 226s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 226s 226s 226s 226s 226s 226s 226s Target id: _cell.reciprocal_angle_alpha 226s Found explicit loop category alias: c for cell 226s Target id: _atom_sites_cartn_transform.mat_23 226s Target id: _cell.metric_tensor 226s Found explicit loop category alias: c for cell 226s Target id: _refln.hkl 226s Found explicit loop category alias: r for refln 226s Target id: _refln.a_meas 226s Target id: _refine_ls.f_calc_precision 226s Target id: _geom_hbond.distance_da 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _exptl_crystal.colour 226s Target id: _reflns.limit_min 226s Found explicit loop category alias: t for reflns 226s Target id: _atom_sites_cartn_transform.mat_31 226s Target id: _cell.reciprocal_orthogonal_matrix 226s Target id: _atom_sites_cartn_transform.matrix 226s Target id: _cell_measurement_refln.hkl 226s Found explicit loop category alias: c for cell_measurement_refln 226s Target id: _cell.reciprocal_metric_tensor 226s Found explicit loop category alias: c for cell 226s Target id: _display_colour.rgb 226s Found explicit loop category alias: c for display_colour 226s Target id: _refln.intensity_calc 226s Target id: _refln.b_meas 226s Target id: _space_group.crystal_system 226s Target id: _atom_site_aniso.matrix_u 226s Found explicit loop category alias: a for atom_site_aniso 226s Target id: _refine_diff.density_rms 226s Target id: _diffrn_orient_matrix.ubij 226s Found explicit loop category alias: o for diffrn_orient_matrix 226s Target id: _refln.f_squared_meas_su 226s Target id: _model_site.radius_bond 226s Found explicit loop category alias: m for model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Target id: _atom_sites_fract_transform.vector 226s Found explicit loop category alias: t for atom_sites_fract_transform 226s Target id: _atom_sites_cartn_transform.vector 226s Target id: _atom_sites_cartn_transform.mat_33 226s Target id: geom_torsion 226s Syntax error at position 1410, line 19885 token =, value = 226s Surrounding text: .atom_site_label_1 = m1.label 226s .atom_site_label_2 *= m2.label 226s .atom_site_label_3 = m3.label 226s 226s Syntax error in method for geom_torsion; leaving as is 226s ("", 'SyntaxError()') 226s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 226s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 226s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 226s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 226s tok = call_errorfunc(self.errorfunc, errtoken, self) 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 226s r = errorfunc(token) 226s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 226s raise SyntaxError 226s None 226s Target id: _refln.a_calc 226s Target id: _atom_site.cartn_xyz 226s Found explicit loop category alias: a for atom_site 226s Target id: _cell.reciprocal_length_c 226s Target id: _refln.f_squared_meas 226s Target id: _cell.vector_a 226s Target id: _cell.convert_uiso_to_uij 226s Found explicit loop category alias: c for cell 226s Target id: _space_group_symop.seitz_matrix 226s Target id: _atom_site_aniso.matrix_b 226s Found explicit loop category alias: a for atom_site_aniso 226s Target id: _geom_hbond.distance_ha 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _model_site.radius_contact 226s Found explicit loop category alias: m for model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Target id: atom_type 226s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 226s typelist = list() 226s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_atom_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 226s if type not in typelist: 226s typelist = drel_runtime.aug_append(typelist,type) 226s 226s 226s 226s for type in copy(typelist): 226s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 226s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 226s 226s 226s 226s Target id: geom_contact 226s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 226s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 226s 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for __pi2 in __loop_range2: 226s if ciffile["_model_site.symop"][__pi2]!='1_555': 226s continue 226s 226s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 226s 226s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 226s 226s label = ciffile["_model_site.label"][__pi2] 226s 226s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_space_group_symop.id'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range3 = range(len(ciffile[__pycitems[0]])) 226s for ns in __loop_range3: 226s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 226s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s tran = list( StarList([i,j,k])) 226s bxyz = drel_runtime.drel_add(axyz,tran) 226s 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 226s 226s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 226s 226s if dradc: 226s continue 226s 226s 226s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 226s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 226s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 226s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 226s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s Target id: _atom_type.radius_contact 226s Target id: _atom_sites_cartn_transform.mat_22 226s Target id: _space_group_symop.rt 226s Target id: _space_group_symop.id 226s Target id: _refln.f_meas 226s Target id: _cell.reciprocal_angle_gamma 226s Found explicit loop category alias: c for cell 226s Target id: geom_angle 226s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 226s dmin = ciffile['_geom.bond_distance_min'] 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for i in __loop_range1: 226s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for j in __loop_range2: 226s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 226s continue 226s 226s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 226s 226s d1 = numpy.linalg.norm( v1) 226s 226s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 226s continue 226s 226s 226s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 226s 226s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_model_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range3 = range(len(ciffile[__pycitems[0]])) 226s __loop_range3 = [a for a in __loop_range3 if a > j] 226s for k in __loop_range3: 226s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 226s continue 226s 226s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 226s 226s d2 = numpy.linalg.norm( v2) 226s 226s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 226s continue 226s 226s 226s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 226s 226s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 226s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 226s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 226s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 226s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 226s 226s 226s 226s 226s 226s 226s 226s 226s Target id: _atom_sites_fract_transform.matrix 226s Found explicit loop category alias: a for atom_sites_fract_transform 226s Target id: _diffrn_refln.hkl 226s Found explicit loop category alias: a for diffrn_refln 226s Target id: _atom_sites_cartn_transform.mat_32 226s Target id: _cell.reciprocal_length_a 226s Target id: _exptl_crystal.f_000 226s Target id: _diffrn_reflns.limit_max 226s Found explicit loop category alias: t for diffrn_reflns 226s Target id: _geom_angle.value 226s Found explicit loop category alias: a for geom_angle 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _diffrn_orient_refln.hkl 226s Found explicit loop category alias: a for diffrn_orient_refln 226s Target id: _cell.atomic_mass 226s Target id: _refln.f_complex 226s Found explicit loop category alias: r for refln 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type_scat 226s Target id: _refln.d_spacing 226s Target id: _diffrn_reflns.limit_min 226s Found explicit loop category alias: t for diffrn_reflns 226s Target id: _atom_site.type_symbol 226s Target id: _refln.form_factor_table 226s Found explicit loop category alias: r for refln 226s Target id: _atom_sites_cartn_transform.mat_11 226s Target id: _refine_ls.r_factor_all 226s Target id: _refln.phase_calc 226s Target id: _cell.vector_c 226s Target id: _atom_type.key 226s Target id: _model_site.adp_eigen_system 226s Target id: _geom_contact.distance 226s Found explicit loop category alias: c for geom_contact 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _cell.reciprocal_vector_b 226s Found explicit loop category alias: c for cell 226s Target id: _reflns.limit_max 226s Found explicit loop category alias: t for reflns 226s Target id: _refine_diff.density_max 226s Target id: _refln.b_calc 226s Target id: _atom_sites_cartn_transform.mat_12 226s Target id: _diffrn_standard_refln.hkl 226s Found explicit loop category alias: d for diffrn_standard_refln 226s Target id: _atom_type.number_in_cell 226s Found explicit loop category alias: t for atom_type 226s Target id: _space_group_symop.t 226s Target id: _space_group.multiplicity 226s Target id: _cell.reciprocal_vector_c 226s Found explicit loop category alias: c for cell 226s Target id: _model_site.cartn_xyz 226s Found explicit loop category alias: m for model_site 226s Target id: _refln.f_calc 226s Target id: _exptl_crystal.density_diffrn 226s Target id: _geom_hbond.distance_dh 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _atom_sites_cartn_transform.mat_21 226s Target id: model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 226s atomlist = list() 226s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_atom_site.label'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 226s 226s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 226s 226s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 226s 226s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 226s 226s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 226s 226s 226s molelist = list() 226s dmin = ciffile['_geom.bond_distance_min'] 226s m = 0 226s n = 0 226s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 226s if m1!=0: 226s continue 226s 226s m = drel_runtime.aug_add(m,1) 226s 226s n = drel_runtime.aug_add(n,1) 226s 226s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 226s 226s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 226s 226s while True: 226s connect = "no" 226s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 226s if m2!=m: 226s continue 226s 226s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 226s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_space_group_symop.id'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for ns in __loop_range2: 226s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 226s bxyz,tran = Closest( axyz,a2,ciffile) 226s 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 226s 226s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 226s 226s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 226s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 226s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 226s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 226s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 226s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 226s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 226s def Closest (v,w,ciffile): 226s d = numpy.subtract(v,w) 226s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 226s 226s Closest = list( [drel_runtime.drel_add(v,t),t]) 226s 226s 226s return Closest 226s 226s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 226s def AtomType (s,ciffile): 226s m = len( s) 226s n = 1 226s 226s if m>1 and s[1] not in '0123456789': 226s n = 2 226s 226s 226s if m>2 and s[2] in '+-': 226s n = 3 226s 226s 226s if m>3 and s[3] in '+-': 226s n = 4 226s 226s 226s AtomType = s[0:n] 226s 226s 226s return AtomType 226s 226s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 226s def SymKey (s,ciffile): 226s if s=='.': 226s n = 1 226s 226s else: 226s n = int( s[0]) 226s 226s SymKey = n 226s 226s 226s return SymKey 226s 226s Set sub_subject to space_group_symop 226s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 226s def SymEquiv (c,x,ciffile): 226s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 226s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 226s 226s 226s return SymEquiv 226s 226s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 226s def SymLat (s,ciffile): 226s if s[0]==' ': 226s v = StarList([5,5,5]) 226s 226s else: 226s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 226s 226s SymLat = numpy.subtract(v,5) 226s 226s 226s return SymLat 226s 226s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 226s def SeitzFromJones (j,ciffile): 226s joneschrs = "123456xyz/,+- " 226s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 226s 226s axis = 0 226s 226s sign = 1 226s 226s inum = 0 226s 226s for i in range(0,numpy.subtract(len( j),1)+1,1): 226s c = j[i] 226s if c not in joneschrs: 226s print( 'illegal char in symmetry xyz') 226s 226s 226s if c==' ': 226s continue 226s 226s 226s if c==',': 226s axis = drel_runtime.aug_add(axis,1) 226s inum = 0 226s 226s sign = 1 226s 226s 226s elif c=='+': 226s sign = drel_runtime.drel_dot(+1,1) 226s 226s elif c=='-': 226s sign = drel_runtime.drel_dot(-1,1) 226s 226s elif c=='x': 226s s[axis,0] = sign 226s 226s elif c=='y': 226s s[axis,1] = sign 226s 226s elif c=='z': 226s s[axis,2] = sign 226s 226s else: 226s if inum==0: 226s m = int( c) 226s 226s if inum==1 and c!='/': 226s print( 'illegal num in symmetry xyz') 226s 226s 226s if inum==2: 226s n = int( c) 226s if n==5: 226s print( 'illegal translation in symmetry xyz') 226s 226s 226s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 226s 226s sign = 1 226s 226s 226s 226s inum = drel_runtime.aug_add(inum,1) 226s 226s 226s 226s 226s 226s SeitzFromJones = s 226s 226s 226s return SeitzFromJones 228s . 228s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 228s def Symop (n,t,ciffile): 228s d = drel_runtime.drel_add(t,5) 228s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 228s 228s 228s return Symop 228s 228s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 228s All recursive calls will set allow_defaults to False 228s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 228s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 228s Executing function for _exptl_crystal.density_diffrn: 228s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 228s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 228s Executing function for _cell.atomic_mass: 228s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 228s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 228s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 228s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 228s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 228s Multiply 12.0 and 15.999 228s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 228s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 228s Multiply 28.0 and 12.011 228s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 228s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 228s Multiply 24.0 and 1.008 228s Set _cell.atomic_mass to derived value 552.488 228s Multiply 1.6605 and 552.488 228s _cell.volume: is_value False provide_value True value '635.3' 228s Set _exptl_crystal.density_diffrn to derived value np.float64(1.4440521391468601) 228s Result: np.float64(1.4440521391468601) Target: '1.444' 228s CIF_CORE3.0.06 is a DDLm dictionary 228s Import mode All applied to following frames 228s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 228s TEMPL_ATTR1.4.08 is a DDLm dictionary 228s Import mode All applied to following frames 228s [] 228s Loopable cats:[] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{} 228s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 228s COM_VAL1.4.05 is a DDLm dictionary 228s Import mode All applied to following frames 228s [] 228s Loopable cats:[] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{} 228s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 228s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 228s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 228s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 229s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 229s Doing full dictionary initialisation 229s Target id: _exptl_crystal_face.hkl 229s Found explicit loop category alias: f for exptl_crystal_face 229s Target id: _geom_bond.distance 229s Found explicit loop category alias: b for geom_bond 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _refln.sin_theta_over_lambda 229s Found explicit loop category alias: r for refln 229s Target id: _cell.orthogonal_matrix 229s Found explicit loop category alias: c for cell 229s Target id: _geom_hbond.angle_dha 229s Found explicit loop category alias: a for geom_hbond 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _atom_type_scat.dispersion_imag 229s Found explicit loop category alias: q for atom_type_scat 229s Target id: _refine_diff.density_min 229s Target id: geom_bond 229s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 229s dmin = ciffile['_geom.bond_distance_min'] 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for i in __loop_range1: 229s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for j in __loop_range2: 229s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 229s continue 229s 229s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 229s 229s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 229s continue 229s 229s 229s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 229s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 229s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 229s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 229s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 229s 229s 229s 229s 229s 229s 229s Target id: _cell.reciprocal_angle_alpha 229s Found explicit loop category alias: c for cell 229s Target id: _atom_sites_cartn_transform.mat_23 229s Target id: _cell.metric_tensor 229s Found explicit loop category alias: c for cell 229s Target id: _refln.hkl 229s Found explicit loop category alias: r for refln 229s Target id: _refln.a_meas 229s Target id: _refine_ls.f_calc_precision 229s Target id: _geom_hbond.distance_da 229s Found explicit loop category alias: g for geom_hbond 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _exptl_crystal.colour 229s Target id: _reflns.limit_min 229s Found explicit loop category alias: t for reflns 229s Target id: _atom_sites_cartn_transform.mat_31 229s Target id: _cell.reciprocal_orthogonal_matrix 229s Target id: _atom_sites_cartn_transform.matrix 229s Target id: _cell_measurement_refln.hkl 229s Found explicit loop category alias: c for cell_measurement_refln 229s Target id: _cell.reciprocal_metric_tensor 229s Found explicit loop category alias: c for cell 229s Target id: _display_colour.rgb 229s Found explicit loop category alias: c for display_colour 229s Target id: _refln.intensity_calc 229s Target id: _refln.b_meas 229s Target id: _space_group.crystal_system 229s Target id: _atom_site_aniso.matrix_u 229s Found explicit loop category alias: a for atom_site_aniso 229s Target id: _refine_diff.density_rms 229s Target id: _diffrn_orient_matrix.ubij 229s Found explicit loop category alias: o for diffrn_orient_matrix 229s Target id: _refln.f_squared_meas_su 229s Target id: _model_site.radius_bond 229s Found explicit loop category alias: m for model_site 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_type 229s Target id: _atom_sites_fract_transform.vector 229s Found explicit loop category alias: t for atom_sites_fract_transform 229s Target id: _atom_sites_cartn_transform.vector 229s Target id: _atom_sites_cartn_transform.mat_33 229s Target id: geom_torsion 229s Syntax error at position 1410, line 25939 token =, value = 229s Surrounding text: .atom_site_label_1 = m1.label 229s .atom_site_label_2 *= m2.label 229s .atom_site_label_3 = m3.label 229s 229s Syntax error in method for geom_torsion; leaving as is 229s ("", 'SyntaxError()') 229s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 229s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 229s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 229s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 229s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 229s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 229s tok = call_errorfunc(self.errorfunc, errtoken, self) 229s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 229s r = errorfunc(token) 229s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 229s raise SyntaxError 229s None 229s Target id: _refln.a_calc 229s Target id: _atom_site.cartn_xyz 229s Found explicit loop category alias: a for atom_site 229s Target id: _cell.reciprocal_length_c 229s Target id: _refln.f_squared_meas 229s Target id: _cell.vector_a 229s Target id: _cell.convert_uiso_to_uij 229s Found explicit loop category alias: c for cell 229s Target id: _space_group_symop.seitz_matrix 229s Target id: _atom_site_aniso.matrix_b 229s Found explicit loop category alias: a for atom_site_aniso 229s Target id: _geom_hbond.distance_ha 229s Found explicit loop category alias: g for geom_hbond 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _model_site.radius_contact 229s Found explicit loop category alias: m for model_site 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_type 229s Target id: atom_type 229s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 229s typelist = list() 229s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_atom_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 229s if type not in typelist: 229s typelist = drel_runtime.aug_append(typelist,type) 229s 229s 229s 229s for type in copy(typelist): 229s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 229s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 229s 229s 229s 229s Target id: geom_contact 229s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 229s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 229s 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for __pi2 in __loop_range2: 229s if ciffile["_model_site.symop"][__pi2]!='1_555': 229s continue 229s 229s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 229s 229s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 229s 229s label = ciffile["_model_site.label"][__pi2] 229s 229s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_space_group_symop.id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range3 = range(len(ciffile[__pycitems[0]])) 229s for ns in __loop_range3: 229s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 229s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 229s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 229s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 229s tran = list( StarList([i,j,k])) 229s bxyz = drel_runtime.drel_add(axyz,tran) 229s 229s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 229s 229s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 229s 229s if dradc: 229s continue 229s 229s 229s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 229s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 229s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 229s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 229s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 229s 229s 229s 229s 229s 229s 229s 229s 229s 229s 229s 229s 229s Target id: _atom_type.radius_contact 229s Target id: _atom_sites_cartn_transform.mat_22 229s Target id: _space_group_symop.rt 229s Target id: _space_group_symop.id 229s Target id: _refln.f_meas 229s Target id: _cell.reciprocal_angle_gamma 229s Found explicit loop category alias: c for cell 229s Target id: geom_angle 229s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 229s dmin = ciffile['_geom.bond_distance_min'] 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for i in __loop_range1: 229s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for j in __loop_range2: 229s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 229s continue 229s 229s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 229s 229s d1 = numpy.linalg.norm( v1) 229s 229s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 229s continue 229s 229s 229s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 229s 229s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_model_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range3 = range(len(ciffile[__pycitems[0]])) 229s __loop_range3 = [a for a in __loop_range3 if a > j] 229s for k in __loop_range3: 229s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 229s continue 229s 229s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 229s 229s d2 = numpy.linalg.norm( v2) 229s 229s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 229s continue 229s 229s 229s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 229s 229s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 229s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 229s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 229s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 229s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 229s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 229s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 229s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 229s 229s 229s 229s 229s 229s 229s 229s 229s Target id: _atom_sites_fract_transform.matrix 229s Found explicit loop category alias: a for atom_sites_fract_transform 229s Target id: _diffrn_refln.hkl 229s Found explicit loop category alias: a for diffrn_refln 229s Target id: _atom_sites_cartn_transform.mat_32 229s Target id: _cell.reciprocal_length_a 229s Target id: _exptl_crystal.f_000 229s Target id: _diffrn_reflns.limit_max 229s Found explicit loop category alias: t for diffrn_reflns 229s Target id: _geom_angle.value 229s Found explicit loop category alias: a for geom_angle 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _diffrn_orient_refln.hkl 229s Found explicit loop category alias: a for diffrn_orient_refln 229s Target id: _cell.atomic_mass 229s Target id: _refln.f_complex 229s Found explicit loop category alias: r for refln 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_type_scat 229s Target id: _refln.d_spacing 229s Target id: _diffrn_reflns.limit_min 229s Found explicit loop category alias: t for diffrn_reflns 229s Target id: _atom_site.type_symbol 229s Target id: _refln.form_factor_table 229s Found explicit loop category alias: r for refln 229s Target id: _atom_sites_cartn_transform.mat_11 229s Target id: _refine_ls.r_factor_all 229s Target id: _refln.phase_calc 229s Target id: _cell.vector_c 229s Target id: _atom_type.key 229s Target id: _model_site.adp_eigen_system 229s Target id: _geom_contact.distance 229s Found explicit loop category alias: c for geom_contact 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _cell.reciprocal_vector_b 229s Found explicit loop category alias: c for cell 229s Target id: _reflns.limit_max 229s Found explicit loop category alias: t for reflns 229s Target id: _refine_diff.density_max 229s Target id: _refln.b_calc 229s Target id: _atom_sites_cartn_transform.mat_12 229s Target id: _diffrn_standard_refln.hkl 229s Found explicit loop category alias: d for diffrn_standard_refln 229s Target id: _atom_type.number_in_cell 229s Found explicit loop category alias: t for atom_type 229s Target id: _space_group_symop.t 229s Target id: _space_group.multiplicity 229s Target id: _cell.reciprocal_vector_c 229s Found explicit loop category alias: c for cell 229s Target id: _model_site.cartn_xyz 229s Found explicit loop category alias: m for model_site 229s Target id: _refln.f_calc 229s Target id: _exptl_crystal.density_diffrn 229s Target id: _geom_hbond.distance_dh 229s Found explicit loop category alias: g for geom_hbond 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_site 229s Target id: _atom_sites_cartn_transform.mat_21 229s Target id: model_site 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_type 229s Found category used as item tag: subscribing 229s Set sub_subject to atom_type 229s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 229s atomlist = list() 229s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_atom_site.label'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 229s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 229s 229s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 229s 229s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 229s 229s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 229s 229s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 229s 229s 229s molelist = list() 229s dmin = ciffile['_geom.bond_distance_min'] 229s m = 0 229s n = 0 229s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 229s if m1!=0: 229s continue 229s 229s m = drel_runtime.aug_add(m,1) 229s 229s n = drel_runtime.aug_add(n,1) 229s 229s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 229s 229s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 229s 229s while True: 229s connect = "no" 229s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 229s if m2!=m: 229s continue 229s 229s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 229s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 229s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_space_group_symop.id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for ns in __loop_range2: 229s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 229s bxyz,tran = Closest( axyz,a2,ciffile) 229s 229s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 229s 229s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 229s 229s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 229s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 229s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 229s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 229s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 229s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 229s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 229s def Closest (v,w,ciffile): 229s d = numpy.subtract(v,w) 229s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 229s 229s Closest = list( [drel_runtime.drel_add(v,t),t]) 229s 229s 229s return Closest 229s 229s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 229s def AtomType (s,ciffile): 229s m = len( s) 229s n = 1 229s 229s if m>1 and s[1] not in '0123456789': 229s n = 2 229s 229s 229s if m>2 and s[2] in '+-': 229s n = 3 229s 229s 229s if m>3 and s[3] in '+-': 229s n = 4 229s 229s 229s AtomType = s[0:n] 229s 229s 229s return AtomType 229s 229s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 229s def SymKey (s,ciffile): 229s if s=='.': 229s n = 1 229s 229s else: 229s n = int( s[0]) 229s 229s SymKey = n 229s 229s 229s return SymKey 229s 229s Set sub_subject to space_group_symop 229s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 229s def SymEquiv (c,x,ciffile): 229s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 229s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 229s 229s 229s return SymEquiv 229s 229s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 229s def SymLat (s,ciffile): 229s if s[0]==' ': 229s v = StarList([5,5,5]) 229s 229s else: 229s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 229s 229s SymLat = numpy.subtract(v,5) 229s 229s 229s return SymLat 229s 229s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 229s def SeitzFromJones (j,ciffile): 229s joneschrs = "123456xyz/,+- " 229s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 229s 229s axis = 0 229s 229s sign = 1 229s 229s inum = 0 229s 229s for i in range(0,numpy.subtract(len( j),1)+1,1): 229s c = j[i] 229s if c not in joneschrs: 229s print( 'illegal char in symmetry xyz') 229s 229s 229s if c==' ': 229s continue 229s 229s 229s if c==',': 229s axis = drel_runtime.aug_add(axis,1) 229s inum = 0 229s 229s sign = 1 229s 229s 229s elif c=='+': 229s sign = drel_runtime.drel_dot(+1,1) 229s 229s elif c=='-': 229s sign = drel_runtime.drel_dot(-1,1) 229s 229s elif c=='x': 229s s[axis,0] = sign 229s 229s elif c=='y': 229s s[axis,1] = sign 229s 229s elif c=='z': 229s s[axis,2] = sign 229s 229s else: 229s if inum==0: 229s m = int( c) 229s 229s if inum==1 and c!='/': 229s print( 'illegal num in symmetry xyz') 229s 229s 229s if inum==2: 229s n = int( c) 229s if n==5: 229s print( 'illegal translation in symmetry xyz') 229s 229s 229s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 229s 229s sign = 1 229s 229s 229s 229s inum = drel_runtime.aug_add(inum,1) 229s 229s 229s 229s 229s 229s SeitzFromJones = s 229s 229s 229s return SeitzFromJones 229s 229s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 229s def Symop (n,t,ciffile): 229s d = drel_runtime.drel_add(t,5) 229s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 229s 229s 229s return Symop 229s 229s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 229s All recursive calls will set allow_defaults to False 229s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 229s Aliases for _model_site.adp_eigen_system: [] 229s Executing function for _model_site.adp_eigen_system: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 229s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 229s Executing function for _model_site.adp_matrix_beta: 229s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 229s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 229s Function passed variables 'o1' '1_555' 229s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 229s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 229s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 229s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 229s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 229s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 229s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 229s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 229s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 229s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 229s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 229s Executing function for _space_group_symop.id: 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s Function passed variables 0 229s Function passed variables 1 229s Function passed variables 2 229s Function passed variables 3 229s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 229s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s Set _space_group_symop.id to derived value [1, 2, 3, 4] 229s Test key is [1, 2, 3, 4] 229s Getting packet for key 1 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 229s Keyed packet: ['+x,+y,+z', 1] 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 229s Aliases for _space_group_symop.R: [] 229s Executing function for _space_group_symop.R: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 229s Aliases for _space_group_symop.seitz_matrix: [] 229s Executing function for _space_group_symop.seitz_matrix: 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s Function passed variables '+x,+y,+z' 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Function passed variables '1/2-x,1/2+y,-z' 229s Multiply 1 and 1 229s Multiply -1 and 1 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply -1 and 1 229s Function passed variables '-x,-y,-z' 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Function passed variables '1/2+x,1/2-y,+z' 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply 1 and 1 229s Multiply -1 and 1 229s Multiply 1 and 1 229s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz'] 229s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 229s Turning [1, 2, 3, 4] into string 229s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 229s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 229s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 229s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 229s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz'] 229s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 229s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 229s [0., 1., 0., 0.], 229s [0., 0., 1., 0.], 229s [0., 0., 0., 1.]]), array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]])] 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 229s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 229s Executing function for _atom_site.tensor_beta: 229s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 229s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 229s Function passed variables 'o1' 'uani' 0.035 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 229s Aliases for _atom_site_aniso.matrix_u: [] 229s Executing function for _atom_site_aniso.matrix_u: 229s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 229s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 229s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 229s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 229s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 229s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 229s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 229s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 229s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 229s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 229s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 229s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 229s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 229s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 229s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 229s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_22', '_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13'] 229s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 229s Aliases for _cell.convert_uij_to_betaij: [] 229s Executing function for _cell.convert_uij_to_betaij: 229s Multiply 1.4142 and 3.141592653589793 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 229s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 229s Executing function for _cell.reciprocal_length_a: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 229s Aliases for _cell.reciprocal_vector_a: [] 229s Executing function for _cell.reciprocal_vector_a: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 229s Aliases for _cell.vector_b: [] 229s Executing function for _cell.vector_b: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 229s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 229s Executing function for _cell.orthogonal_matrix: 229s _cell.length_a: is_value False provide_value True value '11.520(12)' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 11.52 and 0.9998942911478927 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 229s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 229s Executing function for _cell.reciprocal_angle_gamma: 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 6.123233995736766e-17 and -0.014539825647274367 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 1.0 and 0.9998942911478927 229s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 229s Multiply 11.518782234023725 and 1.0 229s _cell.length_a: is_value False provide_value True value '11.520(12)' 229s Multiply -1 and 11.52 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply -11.52 and 0.9998942911478927 229s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 229s Multiply -11.518782234023725 and -1.6081226496766364e-16 229s _cell.length_b: is_value False provide_value True value '11.210(11)' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s Multiply 11.21 and 1.0 229s _cell.length_a: is_value False provide_value True value '11.520(12)' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s Multiply 11.52 and -0.014539825647274367 229s _cell.length_b: is_value False provide_value True value '11.210(11)' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s Multiply 11.21 and 6.123233995736766e-17 229s _cell.length_c: is_value False provide_value True value '4.920(5)' 229s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 229s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 229s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 229s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 229s Executing function for _cell.vector_c: 229s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 229s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 229s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 229s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 229s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 229s _cell.volume: is_value False provide_value True value '635.3' 229s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 229s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 229s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 229s Executing function for _cell.reciprocal_length_b: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 229s Aliases for _cell.reciprocal_vector_b: [] 229s Executing function for _cell.reciprocal_vector_b: 229s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 229s Aliases for _cell.vector_a: [] 229s Executing function for _cell.vector_a: 229s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 229s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 229s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 229s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 229s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 229s _cell.volume: is_value False provide_value True value '635.3' 229s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 229s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 229s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 229s Executing function for _cell.reciprocal_length_c: 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 229s Aliases for _cell.reciprocal_vector_c: [] 229s Executing function for _cell.reciprocal_vector_c: 229s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 229s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 229s _cell.volume: is_value False provide_value True value '635.3' 229s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 229s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 229s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 229s [0. , 0.08920574, 0. ], 229s [0. , 0. , 0.20327278]]) 229s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Multiply matrix([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 229s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 229s [-0.00317061, 0.01307879, -0.00277429], 229s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'o2' 'uiso' 0.033 None 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 229s Aliases for _cell.convert_uiso_to_uij: [] 229s Executing function for _cell.convert_uiso_to_uij: 229s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 229s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 229s Executing function for _cell.reciprocal_angle_beta: 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply 1.0 and 1.0 229s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 229s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 229s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 229s Executing function for _cell.reciprocal_angle_alpha: 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply -0.014539825647274367 and 6.123233995736766e-17 229s _cell.angle_alpha: is_value False provide_value True value '90.00000' 229s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 229s _cell.angle_gamma: is_value False provide_value True value '90.00000' 229s Multiply 0.9998942911478927 and 1.0 229s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 229s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 229s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 229s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 229s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 229s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 229s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 229s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 229s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 229s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'o3' 'uani' 0.043 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 229s [-0.003, 0.033, -0.007], 229s [ 0.018, -0.007, 0.064]]) 229s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 229s [-0.00118898, 0.01307879, -0.00277429], 229s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c1' 'uani' 0.029 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 229s [ 0. , 0.036, -0.004], 229s [ 0.005, -0.004, 0.023]]) 229s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 229s [ 0. , 0.01426777, -0.00158531], 229s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c2' 'uani' 0.031 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 229s [ 0.003, 0.032, -0.007], 229s [ 0.003, -0.007, 0.035]]) 229s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 229s [ 0.00118898, 0.01268246, -0.00277429], 229s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c3' 'uani' 0.04 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 229s [ 0.011, 0.041, -0.01 ], 229s [ 0.003, -0.01 , 0.035]]) 229s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 229s [ 0.0043596 , 0.0162494 , -0.00396327], 229s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c4' 'uani' 0.045 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 229s [ 0.014, 0.034, -0.01 ], 229s [-0.006, -0.01 , 0.045]]) 229s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 229s [ 0.00554858, 0.01347511, -0.00396327], 229s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c5' 'uani' 0.045 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 229s [ 0.011, 0.042, -0.01 ], 229s [-0.002, -0.01 , 0.035]]) 229s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 229s [ 0.0043596 , 0.01664573, -0.00396327], 229s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c6' 'uani' 0.038 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 229s [ 0.003, 0.026, -0.005], 229s [-0.002, -0.005, 0.044]]) 229s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 229s [ 0.00118898, 0.0103045 , -0.00198163], 229s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Function passed variables 'c7' 'uani' 0.029 None 229s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 229s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 229s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 229s Multiply array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 229s [ 0.005, 0.028, -0.002], 229s [ 0.006, -0.002, 0.031]]) 229s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 229s [ 0.00198163, 0.01109715, -0.00079265], 229s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 229s [0. , 0.39632687, 0. ], 229s [0. , 0. , 0.90310853]]) 229s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 229s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 229s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 229s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 229s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 229s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]])] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) 229s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 229s Aliases for _space_group_symop.RT: [] 229s Executing function for _space_group_symop.RT: 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Function passed variables array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Function passed variables array([[-1., 0., 0.], 229s [ 0., 1., 0.], 229s [ 0., 0., -1.]]) 229s Function passed variables array([[-1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., -1.]]) 229s Function passed variables array([[ 1., 0., 0.], 229s [ 0., -1., 0.], 229s [ 0., 0., 1.]]) 229s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 229s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 229s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 229s [0., 1., 0., 0.], 229s [0., 0., 1., 0.], 229s [0., 0., 0., 1.]]), array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]), array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]])] 229s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 229s [-0.00122291, 0.00518347, -0.00250548], 229s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Function passed variables 'o2' '1_555' 229s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 229s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 229s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 229s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 229s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 229s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 229s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 229s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 229s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 229s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 229s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 229s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 229s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 229s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 229s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 229s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 229s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 229s [-0.008, 0.031, -0.01 ], 229s [ 0.015, -0.01 , 0.04 ]])] 229s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 229s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 229s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 229s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 229s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 229s [0., 1., 0., 0.], 229s [0., 0., 1., 0.], 229s [0., 0., 0., 1.]]), array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]), array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]])] 229s Multiply array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 229s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 229s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 229s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 229s [0., 1., 0.], 229s [0., 0., 1.]]) 229s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.label', '_model_site.symop'] 229s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 229s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 229s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 229s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 229s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 229s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 229s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 229s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 229s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 229s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 229s [-0.01370887, 0.05810675, -0.02808647], 229s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 229s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 229s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 229s Multiply 2 and 9.869604401089358 229s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 231s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]]. 231s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 231s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 231s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 231s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 231s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 231s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 231s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 231s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 231s Multiply 2 and 9.869604401089358 231s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'] 231s _model_site.label: is_value False provide_value False value ['o1', 'o2'] 231s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 231s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 231s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 231s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 231s CIF_CORE3.0.06 is a DDLm dictionary 231s Import mode All applied to following frames 231s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 231s TEMPL_ATTR1.4.08 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:[] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{} 231s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 231s COM_VAL1.4.05 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:[] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{} 231s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 231s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 231s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 231s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 232s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 232s Doing full dictionary initialisation 232s Target id: _exptl_crystal_face.hkl 232s Found explicit loop category alias: f for exptl_crystal_face 232s Target id: _geom_bond.distance 232s Found explicit loop category alias: b for geom_bond 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _refln.sin_theta_over_lambda 232s Found explicit loop category alias: r for refln 232s Target id: _cell.orthogonal_matrix 232s Found explicit loop category alias: c for cell 232s Target id: _geom_hbond.angle_dha 232s Found explicit loop category alias: a for geom_hbond 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _atom_type_scat.dispersion_imag 232s Found explicit loop category alias: q for atom_type_scat 232s Target id: _refine_diff.density_min 232s Target id: geom_bond 232s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 232s dmin = ciffile['_geom.bond_distance_min'] 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range1 = range(len(ciffile[__pycitems[0]])) 232s for i in __loop_range1: 232s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range2 = range(len(ciffile[__pycitems[0]])) 232s for j in __loop_range2: 232s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 232s continue 232s 232s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 232s 232s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 232s continue 232s 232s 232s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 232s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 232s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 232s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 232s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 232s 232s 232s 232s 232s 232s 232s Target id: _cell.reciprocal_angle_alpha 232s Found explicit loop category alias: c for cell 232s Target id: _atom_sites_cartn_transform.mat_23 232s Target id: _cell.metric_tensor 232s Found explicit loop category alias: c for cell 232s Target id: _refln.hkl 232s Found explicit loop category alias: r for refln 232s Target id: _refln.a_meas 232s Target id: _refine_ls.f_calc_precision 232s Target id: _geom_hbond.distance_da 232s Found explicit loop category alias: g for geom_hbond 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _exptl_crystal.colour 232s Target id: _reflns.limit_min 232s Found explicit loop category alias: t for reflns 232s Target id: _atom_sites_cartn_transform.mat_31 232s Target id: _cell.reciprocal_orthogonal_matrix 232s Target id: _atom_sites_cartn_transform.matrix 232s Target id: _cell_measurement_refln.hkl 232s Found explicit loop category alias: c for cell_measurement_refln 232s Target id: _cell.reciprocal_metric_tensor 232s Found explicit loop category alias: c for cell 232s Target id: _display_colour.rgb 232s Found explicit loop category alias: c for display_colour 232s Target id: _refln.intensity_calc 232s Target id: _refln.b_meas 232s Target id: _space_group.crystal_system 232s Target id: _atom_site_aniso.matrix_u 232s Found explicit loop category alias: a for atom_site_aniso 232s Target id: _refine_diff.density_rms 232s Target id: _diffrn_orient_matrix.ubij 232s Found explicit loop category alias: o for diffrn_orient_matrix 232s Target id: _refln.f_squared_meas_su 232s Target id: _model_site.radius_bond 232s Found explicit loop category alias: m for model_site 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_type 232s Target id: _atom_sites_fract_transform.vector 232s Found explicit loop category alias: t for atom_sites_fract_transform 232s Target id: _atom_sites_cartn_transform.vector 232s Target id: _atom_sites_cartn_transform.mat_33 232s Target id: geom_torsion 232s Syntax error at position 1410, line 31993 token =, value = 232s Surrounding text: .atom_site_label_1 = m1.label 232s .atom_site_label_2 *= m2.label 232s .atom_site_label_3 = m3.label 232s 232s Syntax error in method for geom_torsion; leaving as is 232s ("", 'SyntaxError()') 232s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 232s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 232s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 232s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 232s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 232s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 232s tok = call_errorfunc(self.errorfunc, errtoken, self) 232s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 232s r = errorfunc(token) 232s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 232s raise SyntaxError 232s None 232s Target id: _refln.a_calc 232s Target id: _atom_site.cartn_xyz 232s Found explicit loop category alias: a for atom_site 232s Target id: _cell.reciprocal_length_c 232s Target id: _refln.f_squared_meas 232s Target id: _cell.vector_a 232s Target id: _cell.convert_uiso_to_uij 232s Found explicit loop category alias: c for cell 232s Target id: _space_group_symop.seitz_matrix 232s Target id: _atom_site_aniso.matrix_b 232s Found explicit loop category alias: a for atom_site_aniso 232s Target id: _geom_hbond.distance_ha 232s Found explicit loop category alias: g for geom_hbond 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _model_site.radius_contact 232s Found explicit loop category alias: m for model_site 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_type 232s Target id: atom_type 232s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 232s typelist = list() 232s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_atom_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range1 = range(len(ciffile[__pycitems[0]])) 232s for __pi1 in __loop_range1: 232s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 232s if type not in typelist: 232s typelist = drel_runtime.aug_append(typelist,type) 232s 232s 232s 232s for type in copy(typelist): 232s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 232s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 232s 232s 232s 232s Target id: geom_contact 232s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range1 = range(len(ciffile[__pycitems[0]])) 232s for __pi1 in __loop_range1: 232s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 232s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 232s 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range2 = range(len(ciffile[__pycitems[0]])) 232s for __pi2 in __loop_range2: 232s if ciffile["_model_site.symop"][__pi2]!='1_555': 232s continue 232s 232s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 232s 232s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 232s 232s label = ciffile["_model_site.label"][__pi2] 232s 232s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_space_group_symop.id'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range3 = range(len(ciffile[__pycitems[0]])) 232s for ns in __loop_range3: 232s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 232s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 232s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 232s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 232s tran = list( StarList([i,j,k])) 232s bxyz = drel_runtime.drel_add(axyz,tran) 232s 232s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 232s 232s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 232s 232s if dradc: 232s continue 232s 232s 232s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 232s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 232s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 232s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 232s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 232s 232s 232s 232s 232s 232s 232s 232s 232s 232s 232s 232s 232s Target id: _atom_type.radius_contact 232s Target id: _atom_sites_cartn_transform.mat_22 232s Target id: _space_group_symop.rt 232s Target id: _space_group_symop.id 232s Target id: _refln.f_meas 232s Target id: _cell.reciprocal_angle_gamma 232s Found explicit loop category alias: c for cell 232s Target id: geom_angle 232s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 232s dmin = ciffile['_geom.bond_distance_min'] 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range1 = range(len(ciffile[__pycitems[0]])) 232s for i in __loop_range1: 232s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range2 = range(len(ciffile[__pycitems[0]])) 232s for j in __loop_range2: 232s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 232s continue 232s 232s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 232s 232s d1 = numpy.linalg.norm( v1) 232s 232s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 232s continue 232s 232s 232s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 232s 232s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_model_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range3 = range(len(ciffile[__pycitems[0]])) 232s __loop_range3 = [a for a in __loop_range3 if a > j] 232s for k in __loop_range3: 232s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 232s continue 232s 232s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 232s 232s d2 = numpy.linalg.norm( v2) 232s 232s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 232s continue 232s 232s 232s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 232s 232s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 232s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 232s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 232s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 232s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 232s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 232s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 232s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 232s 232s 232s 232s 232s 232s 232s 232s 232s Target id: _atom_sites_fract_transform.matrix 232s Found explicit loop category alias: a for atom_sites_fract_transform 232s Target id: _diffrn_refln.hkl 232s Found explicit loop category alias: a for diffrn_refln 232s Target id: _atom_sites_cartn_transform.mat_32 232s Target id: _cell.reciprocal_length_a 232s Target id: _exptl_crystal.f_000 232s Target id: _diffrn_reflns.limit_max 232s Found explicit loop category alias: t for diffrn_reflns 232s Target id: _geom_angle.value 232s Found explicit loop category alias: a for geom_angle 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _diffrn_orient_refln.hkl 232s Found explicit loop category alias: a for diffrn_orient_refln 232s Target id: _cell.atomic_mass 232s Target id: _refln.f_complex 232s Found explicit loop category alias: r for refln 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_type_scat 232s Target id: _refln.d_spacing 232s Target id: _diffrn_reflns.limit_min 232s Found explicit loop category alias: t for diffrn_reflns 232s Target id: _atom_site.type_symbol 232s Target id: _refln.form_factor_table 232s Found explicit loop category alias: r for refln 232s Target id: _atom_sites_cartn_transform.mat_11 232s Target id: _refine_ls.r_factor_all 232s Target id: _refln.phase_calc 232s Target id: _cell.vector_c 232s Target id: _atom_type.key 232s Target id: _model_site.adp_eigen_system 232s Target id: _geom_contact.distance 232s Found explicit loop category alias: c for geom_contact 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _cell.reciprocal_vector_b 232s Found explicit loop category alias: c for cell 232s Target id: _reflns.limit_max 232s Found explicit loop category alias: t for reflns 232s Target id: _refine_diff.density_max 232s Target id: _refln.b_calc 232s Target id: _atom_sites_cartn_transform.mat_12 232s Target id: _diffrn_standard_refln.hkl 232s Found explicit loop category alias: d for diffrn_standard_refln 232s Target id: _atom_type.number_in_cell 232s Found explicit loop category alias: t for atom_type 232s Target id: _space_group_symop.t 232s Target id: _space_group.multiplicity 232s Target id: _cell.reciprocal_vector_c 232s Found explicit loop category alias: c for cell 232s Target id: _model_site.cartn_xyz 232s Found explicit loop category alias: m for model_site 232s Target id: _refln.f_calc 232s Target id: _exptl_crystal.density_diffrn 232s Target id: _geom_hbond.distance_dh 232s Found explicit loop category alias: g for geom_hbond 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_site 232s Target id: _atom_sites_cartn_transform.mat_21 232s Target id: model_site 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_type 232s Found category used as item tag: subscribing 232s Set sub_subject to atom_type 232s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 232s atomlist = list() 232s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_atom_site.label'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range1 = range(len(ciffile[__pycitems[0]])) 232s for __pi1 in __loop_range1: 232s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 232s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 232s 232s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 232s 232s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 232s 232s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 232s 232s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 232s 232s 232s molelist = list() 232s dmin = ciffile['_geom.bond_distance_min'] 232s m = 0 232s n = 0 232s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 232s if m1!=0: 232s continue 232s 232s m = drel_runtime.aug_add(m,1) 232s 232s n = drel_runtime.aug_add(n,1) 232s 232s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 232s 232s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 232s 232s while True: 232s connect = "no" 232s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 232s if m2!=m: 232s continue 232s 232s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 232s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 232s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 232s print('names in cat = %s' % repr(__pyallitems)) 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('names in cat -> %s' % repr(__pycitems)) 232s if len(__pycitems)==0: 232s __pydummy = ciffile['_space_group_symop.id'] 232s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 232s print('After category creation, names in cat ->' + repr(__pycitems)) 232s 232s __loop_range2 = range(len(ciffile[__pycitems[0]])) 232s for ns in __loop_range2: 232s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 232s bxyz,tran = Closest( axyz,a2,ciffile) 232s 232s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 232s 232s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 232s 232s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 232s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 232s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 232s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 232s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 232s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 232s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 232s def Closest (v,w,ciffile): 232s d = numpy.subtract(v,w) 232s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 232s 232s Closest = list( [drel_runtime.drel_add(v,t),t]) 232s 232s 232s return Closest 232s 232s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 232s def AtomType (s,ciffile): 232s m = len( s) 232s n = 1 232s 232s if m>1 and s[1] not in '0123456789': 232s n = 2 232s 232s 232s if m>2 and s[2] in '+-': 232s n = 3 232s 232s 232s if m>3 and s[3] in '+-': 232s n = 4 232s 232s 232s AtomType = s[0:n] 232s 232s 232s return AtomType 232s 232s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 232s def SymKey (s,ciffile): 232s if s=='.': 232s n = 1 232s 232s else: 232s n = int( s[0]) 232s 232s SymKey = n 232s 232s 232s return SymKey 232s 232s Set sub_subject to space_group_symop 232s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 232s def SymEquiv (c,x,ciffile): 232s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 232s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 232s 232s 232s return SymEquiv 232s 232s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 232s def SymLat (s,ciffile): 232s if s[0]==' ': 232s v = StarList([5,5,5]) 232s 232s else: 232s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 232s 232s SymLat = numpy.subtract(v,5) 232s 232s 232s return SymLat 232s 232s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 232s def SeitzFromJones (j,ciffile): 232s joneschrs = "123456xyz/,+- " 232s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 232s 232s axis = 0 232s 232s sign = 1 232s 232s inum = 0 232s 232s for i in range(0,numpy.subtract(len( j),1)+1,1): 232s c = j[i] 232s if c not in joneschrs: 232s print( 'illegal char in symmetry xyz') 232s 232s 232s if c==' ': 232s continue 232s 232s 232s if c==',': 232s axis = drel_runtime.aug_add(axis,1) 232s inum = 0 232s 232s sign = 1 232s 232s 232s elif c=='+': 232s sign = drel_runtime.drel_dot(+1,1) 232s 232s elif c=='-': 232s sign = drel_runtime.drel_dot(-1,1) 232s 232s elif c=='x': 232s s[axis,0] = sign 232s 232s elif c=='y': 232s s[axis,1] = sign 232s 232s elif c=='z': 232s s[axis,2] = sign 232s 232s else: 232s if inum==0: 232s m = int( c) 232s 232s if inum==1 and c!='/': 232s print( 'illegal num in symmetry xyz') 232s 232s 232s if inum==2: 232s n = int( c) 232s if n==5: 232s print( 'illegal translation in symmetry xyz') 232s 232s 232s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 232s 232s sign = 1 232s 232s 232s 232s inum = drel_runtime.aug_add(inum,1) 232s 232s 232s 232s 232s 232s SeitzFromJones = s 232s 232s 232s return SeitzFromJones 233s . 233s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 233s def Symop (n,t,ciffile): 233s d = drel_runtime.drel_add(t,5) 233s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 233s 233s 233s return Symop 233s 233s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 233s Keyed packet: ['O', '0', '15.999', '12'] 233s All recursive calls will set allow_defaults to False 233s Recursion watch: call stack: ['_atom_type_scat.symbol'] 233s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 233s **Tried pullbacks, obtained for atom_type_scat {} 233s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 233s All recursive calls will set allow_defaults to True 233s Recursion watch: call stack: ['_atom_type_scat.symbol'] 233s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 233s **Tried pullbacks, obtained for atom_type_scat {} 233s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 233s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 233s All recursive calls will set allow_defaults to False 233s Recursion watch: call stack: ['_atom_type_scat.symbol'] 233s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 233s **Tried pullbacks, obtained for atom_type_scat {} 233s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 233s CIF_CORE3.0.06 is a DDLm dictionary 233s Import mode All applied to following frames 234s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 234s TEMPL_ATTR1.4.08 is a DDLm dictionary 234s Import mode All applied to following frames 234s [] 234s Loopable cats:[] 234s Expansion list:{} 234s Expansion cat/obj values: {} 234s Keys for categories{} 234s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 234s COM_VAL1.4.05 is a DDLm dictionary 234s Import mode All applied to following frames 234s [] 234s Loopable cats:[] 234s Expansion list:{} 234s Expansion cat/obj values: {} 234s Keys for categories{} 234s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 234s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 234s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 234s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 234s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 234s Doing full dictionary initialisation 234s Target id: _exptl_crystal_face.hkl 234s Found explicit loop category alias: f for exptl_crystal_face 234s Target id: _geom_bond.distance 234s Found explicit loop category alias: b for geom_bond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _refln.sin_theta_over_lambda 234s Found explicit loop category alias: r for refln 234s Target id: _cell.orthogonal_matrix 234s Found explicit loop category alias: c for cell 234s Target id: _geom_hbond.angle_dha 234s Found explicit loop category alias: a for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _atom_type_scat.dispersion_imag 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _refine_diff.density_min 234s Target id: geom_bond 234s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 234s dmin = ciffile['_geom.bond_distance_min'] 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for i in __loop_range1: 234s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for j in __loop_range2: 234s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 234s continue 234s 234s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 234s 234s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 234s continue 234s 234s 234s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 234s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 234s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 234s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 234s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 234s 234s 234s 234s 234s 234s 234s Target id: _cell.reciprocal_angle_alpha 234s Found explicit loop category alias: c for cell 234s Target id: _atom_sites_cartn_transform.mat_23 234s Target id: _cell.metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _refln.hkl 234s Found explicit loop category alias: r for refln 234s Target id: _refln.a_meas 234s Target id: _refine_ls.f_calc_precision 234s Target id: _geom_hbond.distance_da 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _exptl_crystal.colour 234s Target id: _reflns.limit_min 234s Found explicit loop category alias: t for reflns 234s Target id: _atom_sites_cartn_transform.mat_31 234s Target id: _cell.reciprocal_orthogonal_matrix 234s Target id: _atom_sites_cartn_transform.matrix 234s Target id: _cell_measurement_refln.hkl 234s Found explicit loop category alias: c for cell_measurement_refln 234s Target id: _cell.reciprocal_metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _display_colour.rgb 234s Found explicit loop category alias: c for display_colour 234s Target id: _refln.intensity_calc 234s Target id: _refln.b_meas 234s Target id: _space_group.crystal_system 234s Target id: _atom_site_aniso.matrix_u 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _refine_diff.density_rms 234s Target id: _diffrn_orient_matrix.ubij 234s Found explicit loop category alias: o for diffrn_orient_matrix 234s Target id: _refln.f_squared_meas_su 234s Target id: _model_site.radius_bond 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Target id: _atom_sites_fract_transform.vector 234s Found explicit loop category alias: t for atom_sites_fract_transform 234s Target id: _atom_sites_cartn_transform.vector 234s Target id: _atom_sites_cartn_transform.mat_33 234s Target id: geom_torsion 234s Syntax error at position 1410, line 38047 token =, value = 234s Surrounding text: .atom_site_label_1 = m1.label 234s .atom_site_label_2 *= m2.label 234s .atom_site_label_3 = m3.label 234s 234s Syntax error in method for geom_torsion; leaving as is 234s ("", 'SyntaxError()') 234s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 234s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 234s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 234s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 234s tok = call_errorfunc(self.errorfunc, errtoken, self) 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 234s r = errorfunc(token) 234s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 234s raise SyntaxError 234s None 234s Target id: _refln.a_calc 234s Target id: _atom_site.cartn_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _cell.reciprocal_length_c 234s Target id: _refln.f_squared_meas 234s Target id: _cell.vector_a 234s Target id: _cell.convert_uiso_to_uij 234s Found explicit loop category alias: c for cell 234s Target id: _space_group_symop.seitz_matrix 234s Target id: _atom_site_aniso.matrix_b 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _geom_hbond.distance_ha 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _model_site.radius_contact 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Target id: atom_type 234s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 234s typelist = list() 234s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_atom_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 234s if type not in typelist: 234s typelist = drel_runtime.aug_append(typelist,type) 234s 234s 234s 234s for type in copy(typelist): 234s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 234s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 234s 234s 234s 234s Target id: geom_contact 234s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 234s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 234s 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for __pi2 in __loop_range2: 234s if ciffile["_model_site.symop"][__pi2]!='1_555': 234s continue 234s 234s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 234s 234s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 234s 234s label = ciffile["_model_site.label"][__pi2] 234s 234s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_space_group_symop.id'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range3 = range(len(ciffile[__pycitems[0]])) 234s for ns in __loop_range3: 234s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 234s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s tran = list( StarList([i,j,k])) 234s bxyz = drel_runtime.drel_add(axyz,tran) 234s 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 234s 234s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 234s 234s if dradc: 234s continue 234s 234s 234s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 234s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 234s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 234s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 234s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s Target id: _atom_type.radius_contact 234s Target id: _atom_sites_cartn_transform.mat_22 234s Target id: _space_group_symop.rt 234s Target id: _space_group_symop.id 234s Target id: _refln.f_meas 234s Target id: _cell.reciprocal_angle_gamma 234s Found explicit loop category alias: c for cell 234s Target id: geom_angle 234s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 234s dmin = ciffile['_geom.bond_distance_min'] 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for i in __loop_range1: 234s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for j in __loop_range2: 234s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 234s continue 234s 234s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 234s 234s d1 = numpy.linalg.norm( v1) 234s 234s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 234s continue 234s 234s 234s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 234s 234s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range3 = range(len(ciffile[__pycitems[0]])) 234s __loop_range3 = [a for a in __loop_range3 if a > j] 234s for k in __loop_range3: 234s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 234s continue 234s 234s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 234s 234s d2 = numpy.linalg.norm( v2) 234s 234s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 234s continue 234s 234s 234s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 234s 234s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 234s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 234s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 234s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 234s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 234s 234s 234s 234s 234s 234s 234s 234s 234s Target id: _atom_sites_fract_transform.matrix 234s Found explicit loop category alias: a for atom_sites_fract_transform 234s Target id: _diffrn_refln.hkl 234s Found explicit loop category alias: a for diffrn_refln 234s Target id: _atom_sites_cartn_transform.mat_32 234s Target id: _cell.reciprocal_length_a 234s Target id: _exptl_crystal.f_000 234s Target id: _diffrn_reflns.limit_max 234s Found explicit loop category alias: t for diffrn_reflns 234s Target id: _geom_angle.value 234s Found explicit loop category alias: a for geom_angle 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _diffrn_orient_refln.hkl 234s Found explicit loop category alias: a for diffrn_orient_refln 234s Target id: _cell.atomic_mass 234s Target id: _refln.f_complex 234s Found explicit loop category alias: r for refln 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type_scat 234s Target id: _refln.d_spacing 234s Target id: _diffrn_reflns.limit_min 234s Found explicit loop category alias: t for diffrn_reflns 234s Target id: _atom_site.type_symbol 234s Target id: _refln.form_factor_table 234s Found explicit loop category alias: r for refln 234s Target id: _atom_sites_cartn_transform.mat_11 234s Target id: _refine_ls.r_factor_all 234s Target id: _refln.phase_calc 234s Target id: _cell.vector_c 234s Target id: _atom_type.key 234s Target id: _model_site.adp_eigen_system 234s Target id: _geom_contact.distance 234s Found explicit loop category alias: c for geom_contact 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _cell.reciprocal_vector_b 234s Found explicit loop category alias: c for cell 234s Target id: _reflns.limit_max 234s Found explicit loop category alias: t for reflns 234s Target id: _refine_diff.density_max 234s Target id: _refln.b_calc 234s Target id: _atom_sites_cartn_transform.mat_12 234s Target id: _diffrn_standard_refln.hkl 234s Found explicit loop category alias: d for diffrn_standard_refln 234s Target id: _atom_type.number_in_cell 234s Found explicit loop category alias: t for atom_type 234s Target id: _space_group_symop.t 234s Target id: _space_group.multiplicity 234s Target id: _cell.reciprocal_vector_c 234s Found explicit loop category alias: c for cell 234s Target id: _model_site.cartn_xyz 234s Found explicit loop category alias: m for model_site 234s Target id: _refln.f_calc 234s Target id: _exptl_crystal.density_diffrn 234s Target id: _geom_hbond.distance_dh 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _atom_sites_cartn_transform.mat_21 234s Target id: model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 234s atomlist = list() 234s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_atom_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 234s 234s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 234s 234s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 234s 234s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 234s 234s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 234s 234s 234s molelist = list() 234s dmin = ciffile['_geom.bond_distance_min'] 234s m = 0 234s n = 0 234s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 234s if m1!=0: 234s continue 234s 234s m = drel_runtime.aug_add(m,1) 234s 234s n = drel_runtime.aug_add(n,1) 234s 234s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 234s 234s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 234s 234s while True: 234s connect = "no" 234s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 234s if m2!=m: 234s continue 234s 234s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 234s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_space_group_symop.id'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for ns in __loop_range2: 234s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 234s bxyz,tran = Closest( axyz,a2,ciffile) 234s 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 234s 234s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 234s 234s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 235s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 235s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 235s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 235s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 235s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 235s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 235s def Closest (v,w,ciffile): 235s d = numpy.subtract(v,w) 235s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 235s 235s Closest = list( [drel_runtime.drel_add(v,t),t]) 235s 235s 235s return Closest 235s 235s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 235s def AtomType (s,ciffile): 235s m = len( s) 235s n = 1 235s 235s if m>1 and s[1] not in '0123456789': 235s n = 2 235s 235s 235s if m>2 and s[2] in '+-': 235s n = 3 235s 235s 235s if m>3 and s[3] in '+-': 235s n = 4 235s 235s 235s AtomType = s[0:n] 235s 235s 235s return AtomType 235s 235s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 235s def SymKey (s,ciffile): 235s if s=='.': 235s n = 1 235s 235s else: 235s n = int( s[0]) 235s 235s SymKey = n 235s 235s 235s return SymKey 235s 235s Set sub_subject to space_group_symop 235s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 235s def SymEquiv (c,x,ciffile): 235s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 235s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 235s 235s 235s return SymEquiv 235s 235s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 235s def SymLat (s,ciffile): 235s if s[0]==' ': 235s v = StarList([5,5,5]) 235s 235s else: 235s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 235s 235s SymLat = numpy.subtract(v,5) 235s 235s 235s return SymLat 235s 235s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 235s def SeitzFromJones (j,ciffile): 235s joneschrs = "123456xyz/,+- " 235s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 235s 235s axis = 0 235s 235s sign = 1 235s 235s inum = 0 235s 235s for i in range(0,numpy.subtract(len( j),1)+1,1): 235s c = j[i] 235s if c not in joneschrs: 235s print( 'illegal char in symmetry xyz') 235s 235s 235s if c==' ': 235s continue 235s 235s 235s if c==',': 235s axis = drel_runtime.aug_add(axis,1) 235s inum = 0 235s 235s sign = 1 235s 235s 235s elif c=='+': 235s sign = drel_runtime.drel_dot(+1,1) 235s 235s elif c=='-': 235s sign = drel_runtime.drel_dot(-1,1) 235s 235s elif c=='x': 235s s[axis,0] = sign 235s 235s elif c=='y': 235s s[axis,1] = sign 235s 235s elif c=='z': 235s s[axis,2] = sign 235s 235s else: 235s if inum==0: 235s m = int( c) 235s 235s if inum==1 and c!='/': 235s print( 'illegal num in symmetry xyz') 235s 235s 235s if inum==2: 235s n = int( c) 235s if n==5: 235s print( 'illegal translation in symmetry xyz') 235s 235s 235s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 235s 235s sign = 1 235s 235s 235s 235s inum = drel_runtime.aug_add(inum,1) 235s 235s 235s 235s 235s 235s SeitzFromJones = s 235s 235s 235s return SeitzFromJones 235s 235s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 235s def Symop (n,t,ciffile): 235s d = drel_runtime.drel_add(t,5) 235s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 235s 235s 235s return Symop 235s 235s All recursive calls will set allow_defaults to False 235s Recursion watch: call stack: ['_refln.F_calc'] 235s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 235s Executing function for _refln.f_calc: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 235s Aliases for _refln.f_complex: [] 235s Executing function for _refln.f_complex: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 235s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 235s Executing function for _refln.hkl: 235s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 235s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 235s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 235s Function passed variables 0 0 3 235s Function passed variables 0 1 1 235s Function passed variables 1 1 1 235s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_h', '_refln.f_meas', '_refln.index_l'] 235s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 235s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 235s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 235s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 235s Executing function for _refln.form_factor_table: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 235s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 235s Executing function for _refln.sin_theta_over_lambda: 235s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 235s Function passed variables array([0, 0, 3]) 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 235s Aliases for _cell.reciprocal_metric_tensor: [] 235s Executing function for _cell.reciprocal_metric_tensor: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 235s Aliases for _cell.reciprocal_vector_a: [] 235s Executing function for _cell.reciprocal_vector_a: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 235s Aliases for _cell.vector_b: [] 235s Executing function for _cell.vector_b: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 235s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 235s Executing function for _cell.orthogonal_matrix: 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 11.52 and 0.9998942911478927 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 235s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 235s Executing function for _cell.reciprocal_angle_gamma: 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 6.123233995736766e-17 and -0.014539825647274367 235s _cell.angle_gamma: is_value False provide_value True value '90.00000' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 1.0 and 0.9998942911478927 235s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 235s Multiply 11.518782234023725 and 1.0 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s Multiply -1 and 11.52 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply -11.52 and 0.9998942911478927 235s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 235s Multiply -11.518782234023725 and -1.6081226496766364e-16 235s _cell.length_b: is_value False provide_value True value '11.210(11)' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s Multiply 11.21 and 1.0 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 11.52 and -0.014539825647274367 235s _cell.length_b: is_value False provide_value True value '11.210(11)' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s Multiply 11.21 and 6.123233995736766e-17 235s _cell.length_c: is_value False provide_value True value '4.920(5)' 235s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 235s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 235s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 235s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 235s Executing function for _cell.vector_c: 235s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 235s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 235s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 235s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 235s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 235s _cell.volume: is_value False provide_value True value '635.3' 235s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 235s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 235s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 235s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 235s Aliases for _cell.reciprocal_vector_b: [] 235s Executing function for _cell.reciprocal_vector_b: 235s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 235s Aliases for _cell.vector_a: [] 235s Executing function for _cell.vector_a: 235s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 235s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 235s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 235s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 235s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 235s _cell.volume: is_value False provide_value True value '635.3' 235s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 235s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 235s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 235s Aliases for _cell.reciprocal_vector_c: [] 235s Executing function for _cell.reciprocal_vector_c: 235s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 235s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 235s _cell.volume: is_value False provide_value True value '635.3' 235s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 235s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 235s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 235s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 235s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 235s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 235s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 235s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 235s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 235s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 235s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 235s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 235s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 235s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 235s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 235s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 235s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 235s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 235s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 235s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 235s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 235s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 235s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 235s Function passed variables array([0, 1, 1]) 235s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 235s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 235s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 235s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 235s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 235s Function passed variables array([1, 1, 1]) 235s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 235s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 235s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 235s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 235s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 235s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l'] 235s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 235s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 235s Function passed variables 0.3049091767668818 235s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 235s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 235s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 235s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 235s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 235s Derivation of _diffrn_radiation.probe failed, None returned 235s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 235s Derivation of _refln.form_factor_table failed, None returned 235s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 235s Derivation of _refln.f_complex failed, None returned 235s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 235s All recursive calls will set allow_defaults to True 235s Recursion watch: call stack: ['_refln.F_calc'] 235s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 235s Executing function for _refln.f_calc: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 235s Aliases for _refln.f_complex: [] 235s Executing function for _refln.f_complex: 235s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 235s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 235s Executing function for _refln.form_factor_table: 235s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 235s Function passed variables 0.3049091767668818 235s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 235s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 235s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 235s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 235s Set _diffrn_radiation.probe to derived value 'x-ray' 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 235s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 235s Executing function for _atom_type_scat.cromer_mann_coeffs: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 235s Aliases for _atom_type_scat.cromer_mann_c: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 235s Aliases for _atom_type_scat.cromer_mann_a1: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 235s Aliases for _atom_type_scat.cromer_mann_b1: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 235s Aliases for _atom_type_scat.cromer_mann_a2: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 235s Aliases for _atom_type_scat.cromer_mann_b2: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 235s Aliases for _atom_type_scat.cromer_mann_a3: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 235s Aliases for _atom_type_scat.cromer_mann_b3: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 235s Aliases for _atom_type_scat.cromer_mann_a4: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 235s Aliases for _atom_type_scat.cromer_mann_b4: [] 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 235s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 235s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 235s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 235s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 235s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 235s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 13.2771 235s Multiply -13.2771 and 0.3049091767668818 235s Multiply -4.048309630851566 and 0.3049091767668818 235s Multiply 3.0485 and 0.2910189898159272 235s Multiply -1 and 5.7011 235s Multiply -5.7011 and 0.3049091767668818 235s Multiply -1.7383177076656697 and 0.3049091767668818 235s Multiply 2.2868 and 0.5885878879015392 235s Multiply -1 and 0.3239 235s Multiply -0.3239 and 0.3049091767668818 235s Multiply -0.09876008235479301 and 0.3049091767668818 235s Multiply 1.5463 and 0.9703360197013864 235s Multiply -1 and 32.9089 235s Multiply -32.9089 and 0.3049091767668818 235s Multiply -10.034225607303636 and 0.3049091767668818 235s Multiply 0.867 and 0.04690985632547547 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 20.8439 235s Multiply -20.8439 and 0.3049091767668818 235s Multiply -6.355496389611208 and 0.3049091767668818 235s Multiply 2.31 and 0.14401336487207397 235s Multiply -1 and 10.2075 235s Multiply -10.2075 and 0.3049091767668818 235s Multiply -3.1123604218479457 and 0.3049091767668818 235s Multiply 1.02 and 0.3871328922666994 235s Multiply -1 and 0.5687 235s Multiply -0.5687 and 0.3049091767668818 235s Multiply -0.17340184882732568 and 0.3049091767668818 235s Multiply 1.5886 and 0.9485015883890924 235s Multiply -1 and 51.6512 235s Multiply -51.6512 and 0.3049091767668818 235s Multiply -15.748924871021565 and 0.3049091767668818 235s Multiply 0.865 and 0.008213372031351644 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 10.5109 235s Multiply -10.5109 and 0.3049091767668818 235s Multiply -3.204869866079018 and 0.3049091767668818 235s Multiply 0.493002 and 0.3763656132000126 235s Multiply -1 and 26.1257 235s Multiply -26.1257 and 0.3049091767668818 235s Multiply -7.965965679458523 and 0.3049091767668818 235s Multiply 0.322912 and 0.08813407561264751 235s Multiply -1 and 3.14236 235s Multiply -3.14236 and 0.3049091767668818 235s Multiply -0.9581344007051786 and 0.3049091767668818 235s Multiply 0.140191 and 0.746661030437359 235s Multiply -1 and 57.7997 235s Multiply -57.7997 and 0.3049091767668818 235s Multiply -17.62365894437274 and 0.3049091767668818 235s Multiply 0.04081 and 0.004637335421289799 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Function passed variables 0.11099266814183356 235s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 235s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'] 235s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 13.2771 235s Multiply -13.2771 and 0.11099266814183356 235s Multiply -1.4736607541859386 and 0.11099266814183356 235s Multiply 3.0485 and 0.8491108472655889 235s Multiply -1 and 5.7011 235s Multiply -5.7011 and 0.11099266814183356 235s Multiply -0.6327803003434074 and 0.11099266814183356 235s Multiply 2.2868 and 0.9321756896230838 235s Multiply -1 and 0.3239 235s Multiply -0.3239 and 0.11099266814183356 235s Multiply -0.035950525211139894 and 0.11099266814183356 235s Multiply 1.5463 and 0.9960177057338953 235s Multiply -1 and 32.9089 235s Multiply -32.9089 and 0.11099266814183356 235s Multiply -3.652646616612787 and 0.11099266814183356 235s Multiply 0.867 and 0.6666987436723895 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 20.8439 235s Multiply -20.8439 and 0.11099266814183356 235s Multiply -2.3135200754815646 and 0.11099266814183356 235s Multiply 2.31 and 0.7735354603668174 235s Multiply -1 and 10.2075 235s Multiply -10.2075 and 0.11099266814183356 235s Multiply -1.132957660057766 and 0.11099266814183356 235s Multiply 1.02 and 0.8818352837078964 235s Multiply -1 and 0.5687 235s Multiply -0.5687 and 0.11099266814183356 235s Multiply -0.06312153037226075 and 0.11099266814183356 235s Multiply 1.5886 and 0.9930184579202513 235s Multiply -1 and 51.6512 235s Multiply -51.6512 and 0.11099266814183356 235s Multiply -5.732904500727474 and 0.11099266814183356 235s Multiply 0.865 and 0.5292415332474728 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 10.5109 235s Multiply -10.5109 and 0.11099266814183356 235s Multiply -1.1666328355719984 and 0.11099266814183356 235s Multiply 0.493002 and 0.8785454022227172 235s Multiply -1 and 26.1257 235s Multiply -26.1257 and 0.11099266814183356 235s Multiply -2.899761150073101 and 0.11099266814183356 235s Multiply 0.322912 and 0.7248052890535748 235s Multiply -1 and 3.14236 235s Multiply -3.14236 and 0.11099266814183356 235s Multiply -0.3487789206621721 and 0.11099266814183356 235s Multiply 0.140191 and 0.9620278265607721 235s Multiply -1 and 57.7997 235s Multiply -57.7997 and 0.11099266814183356 235s Multiply -6.415342920797538 and 0.11099266814183356 235s Multiply 0.04081 and 0.49063440175116685 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Function passed variables 0.11971570659257973 235s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 235s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'] 235s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 13.2771 235s Multiply -13.2771 and 0.11971570659257973 235s Multiply -1.5894774080003404 and 0.11971570659257973 235s Multiply 3.0485 and 0.8267231443789187 235s Multiply -1 and 5.7011 235s Multiply -5.7011 and 0.11971570659257973 235s Multiply -0.6825112148549564 and 0.11971570659257973 235s Multiply 2.2868 and 0.9215416430914565 235s Multiply -1 and 0.3239 235s Multiply -0.3239 and 0.11971570659257973 235s Multiply -0.038775917365336574 and 0.11971570659257973 235s Multiply 1.5463 and 0.9953686714839597 235s Multiply -1 and 32.9089 235s Multiply -32.9089 and 0.11971570659257973 235s Multiply -3.9397122166845473 and 0.11971570659257973 235s Multiply 0.867 and 0.6239747152965283 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 20.8439 235s Multiply -20.8439 and 0.11971570659257973 235s Multiply -2.495342216645073 and 0.11971570659257973 235s Multiply 2.31 and 0.7417584286682923 235s Multiply -1 and 10.2075 235s Multiply -10.2075 and 0.11971570659257973 235s Multiply -1.2219980750437576 and 0.11971570659257973 235s Multiply 1.02 and 0.8639050923674326 235s Multiply -1 and 0.5687 235s Multiply -0.5687 and 0.11971570659257973 235s Multiply -0.06808232233920009 and 0.11971570659257973 235s Multiply 1.5886 and 0.9918826021322389 235s Multiply -1 and 51.6512 235s Multiply -51.6512 and 0.11971570659257973 235s Multiply -6.183459904354654 and 0.11971570659257973 235s Multiply 0.865 and 0.4769911834315143 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Multiply -1 and 10.5109 235s Multiply -10.5109 and 0.11971570659257973 235s Multiply -1.258319820423946 and 0.11971570659257973 235s Multiply 0.493002 and 0.8601567435315477 235s Multiply -1 and 26.1257 235s Multiply -26.1257 and 0.11971570659257973 235s Multiply -3.12765663572576 and 0.11971570659257973 235s Multiply 0.322912 and 0.6876814038335245 235s Multiply -1 and 3.14236 235s Multiply -3.14236 and 0.11971570659257973 235s Multiply -0.3761898477682588 and 0.11971570659257973 235s Multiply 0.140191 and 0.9559632257698577 235s Multiply -1 and 57.7997 235s Multiply -57.7997 and 0.11971570659257973 235s Multiply -6.919531926339131 and 0.11971570659257973 235s Multiply 0.04081 and 0.43675772011205416 235s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_k', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l'] 235s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 235s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 235s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 235s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 235s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 235s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x'] 235s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 235s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 235s Executing function for _atom_site.site_symmetry_multiplicity: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 235s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 235s Executing function for _atom_site.fract_xyz: 235s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 235s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 235s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 235s Function passed variables 0.5505 0.6374 0.1605 235s Function passed variables 0.4009 0.5162 0.229 235s Function passed variables 0.2501 0.5707 0.6014 235s Function passed variables 0.417 0.693 0.4954 235s Function passed variables 0.3145 0.6704 0.6425 235s Function passed variables 0.2789 0.7488 0.8378 235s Function passed variables 0.3417 0.8529 0.8859 235s Function passed variables 0.4445 0.8778 0.7425 235s Function passed variables 0.4797 0.7975 0.5487 235s Function passed variables 0.4549 0.6092 0.2873 235s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 235s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 235s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Function passed variables [0.5505, 0.6374, 0.1605] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.operation_xyz'] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 235s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 235s Aliases for _space_group_symop.r: [] 235s Executing function for _space_group_symop.r: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 235s Aliases for _space_group_symop.seitz_matrix: [] 235s Executing function for _space_group_symop.seitz_matrix: 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 235s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 235s Function passed variables '+x,+y,+z' 235s Multiply 1 and 1 235s Multiply 1 and 1 235s Multiply 1 and 1 235s Function passed variables '1/2-x,1/2+y,-z' 235s Multiply 1 and 1 235s Multiply -1 and 1 235s Multiply 1 and 1 235s Multiply 1 and 1 235s Multiply -1 and 1 235s Function passed variables '-x,-y,-z' 235s Multiply -1 and 1 235s Multiply -1 and 1 235s Multiply -1 and 1 235s Function passed variables '1/2+x,1/2-y,+z' 235s Multiply 1 and 1 235s Multiply 1 and 1 235s Multiply 1 and 1 235s Multiply -1 and 1 235s Multiply 1 and 1 235s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 235s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 235s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 235s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 235s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 235s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 235s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 235s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 235s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 235s Aliases for _space_group_symop.t: [] 235s Executing function for _space_group_symop.t: 235s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s Function passed variables array([[1., 0., 0., 0.], 235s [0., 1., 0., 0.], 235s [0., 0., 1., 0.], 235s [0., 0., 0., 1.]]) 235s Function passed variables array([[-1. , 0. , 0. , 0.5], 235s [ 0. , 1. , 0. , 0.5], 235s [ 0. , 0. , -1. , 0. ], 235s [ 0. , 0. , 0. , 1. ]]) 235s Function passed variables array([[-1., 0., 0., 0.], 235s [ 0., -1., 0., 0.], 235s [ 0., 0., -1., 0.], 235s [ 0., 0., 0., 1.]]) 235s Function passed variables array([[ 1. , 0. , 0. , 0.5], 235s [ 0. , -1. , 0. , 0.5], 235s [ 0. , 0. , 1. , 0. ], 235s [ 0. , 0. , 0. , 1. ]]) 235s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 235s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 235s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 235s Aliases for _space_group.multiplicity: [] 235s Executing function for _space_group.multiplicity: 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s Set _space_group.multiplicity to derived value 4 235s Function passed variables [0.4009, 0.5162, 0.229] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.2501, 0.5707, 0.6014] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.417, 0.693, 0.4954] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.3145, 0.6704, 0.6425] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.2789, 0.7488, 0.8378] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.3417, 0.8529, 0.8859] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.4445, 0.8778, 0.7425] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.4797, 0.7975, 0.5487] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables [0.4549, 0.6092, 0.2873] 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv'] 235s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 235s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 235s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 235s Executing function for _atom_site.type_symbol: 235s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s Function passed variables 'o1' 235s Function passed variables 'o2' 235s Function passed variables 'o3' 235s Function passed variables 'c1' 235s Function passed variables 'c2' 235s Function passed variables 'c3' 235s Function passed variables 'c4' 235s Function passed variables 'c5' 235s Function passed variables 'c6' 235s Function passed variables 'c7' 235s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity'] 235s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 235s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 235s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 235s Executing function for _atom_type_scat.dispersion: 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s Function passed variables 0.047 0.032 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 235s Aliases for _reflns.apply_dispersion_to_fcalc: [] 235s **Tried pullbacks, obtained for reflns {} 235s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 235s Function passed variables 0.017 0.009 235s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 235s Function passed variables 0.0 0.0 235s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 235s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 235s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 235s Executing function for _atom_site.tensor_beta: 235s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 235s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 235s Function passed variables 'o1' 'uani' 0.035 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 235s Aliases for _atom_site_aniso.matrix_u: [] 235s Executing function for _atom_site_aniso.matrix_u: 235s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 235s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 235s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 235s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 235s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 235s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 235s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 235s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 235s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 235s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 235s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 235s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 235s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 235s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 235s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 235s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_22', '_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13'] 235s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 235s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 235s Aliases for _cell.convert_uij_to_betaij: [] 235s Executing function for _cell.convert_uij_to_betaij: 235s Multiply 1.4142 and 3.141592653589793 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 235s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 235s Executing function for _cell.reciprocal_length_a: 235s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 235s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 235s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 235s Executing function for _cell.reciprocal_length_b: 235s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 235s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 235s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 235s Executing function for _cell.reciprocal_length_c: 235s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 235s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 235s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 235s [0. , 0.08920574, 0. ], 235s [0. , 0. , 0.20327278]]) 235s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Multiply matrix([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 235s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 235s [-0.00317061, 0.01307879, -0.00277429], 235s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'o2' 'uiso' 0.033 None 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 235s Aliases for _cell.convert_uiso_to_uij: [] 235s Executing function for _cell.convert_uiso_to_uij: 235s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 235s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 235s Executing function for _cell.reciprocal_angle_beta: 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_gamma: is_value False provide_value True value '90.00000' 235s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_gamma: is_value False provide_value True value '90.00000' 235s Multiply 1.0 and 1.0 235s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 235s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 235s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 235s Executing function for _cell.reciprocal_angle_alpha: 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s _cell.angle_gamma: is_value False provide_value True value '90.00000' 235s Multiply -0.014539825647274367 and 6.123233995736766e-17 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s _cell.angle_gamma: is_value False provide_value True value '90.00000' 235s Multiply 0.9998942911478927 and 1.0 235s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 235s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 235s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 235s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 235s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 235s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 235s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 235s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 235s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 235s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'o3' 'uani' 0.043 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 235s [-0.003, 0.033, -0.007], 235s [ 0.018, -0.007, 0.064]]) 235s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 235s [-0.00118898, 0.01307879, -0.00277429], 235s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c1' 'uani' 0.029 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 235s [ 0. , 0.036, -0.004], 235s [ 0.005, -0.004, 0.023]]) 235s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 235s [ 0. , 0.01426777, -0.00158531], 235s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c2' 'uani' 0.031 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 235s [ 0.003, 0.032, -0.007], 235s [ 0.003, -0.007, 0.035]]) 235s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 235s [ 0.00118898, 0.01268246, -0.00277429], 235s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c3' 'uani' 0.04 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 235s [ 0.011, 0.041, -0.01 ], 235s [ 0.003, -0.01 , 0.035]]) 235s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 235s [ 0.0043596 , 0.0162494 , -0.00396327], 235s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c4' 'uani' 0.045 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 235s [ 0.014, 0.034, -0.01 ], 235s [-0.006, -0.01 , 0.045]]) 235s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 235s [ 0.00554858, 0.01347511, -0.00396327], 235s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c5' 'uani' 0.045 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 235s [ 0.011, 0.042, -0.01 ], 235s [-0.002, -0.01 , 0.035]]) 235s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 235s [ 0.0043596 , 0.01664573, -0.00396327], 235s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c6' 'uani' 0.038 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 235s [ 0.003, 0.026, -0.005], 235s [-0.002, -0.005, 0.044]]) 235s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 235s [ 0.00118898, 0.0103045 , -0.00198163], 235s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Function passed variables 'c7' 'uani' 0.029 None 235s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 235s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 235s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 235s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 235s Multiply array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 235s [ 0.005, 0.028, -0.002], 235s [ 0.006, -0.002, 0.031]]) 235s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 235s [ 0.00198163, 0.01109715, -0.00079265], 235s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 235s [0. , 0.39632687, 0. ], 235s [0. , 0. , 0.90310853]]) 235s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity'] 235s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 235s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 235s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 235s Aliases for _space_group_symop.rt: [] 235s Executing function for _space_group_symop.rt: 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Function passed variables array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Function passed variables array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Function passed variables array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Function passed variables array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.r'] 235s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 235s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 235s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 235s Multiply 6.283185307179586 and 0.48150000000000004 235s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 235s Multiply 6.283185307179586 and -0.48150000000000004 235s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 235s Multiply 6.283185307179586 and -0.48150000000000004 235s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 235s Multiply 6.283185307179586 and 0.48150000000000004 235s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 235s Multiply 6.283185307179586 and 0.687 235s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 235s Multiply 6.283185307179586 and -0.687 235s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 235s Multiply 6.283185307179586 and -0.687 235s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 235s Multiply 6.283185307179586 and 0.687 235s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 235s Multiply 6.283185307179586 and 1.8042000000000002 235s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 235s Multiply 6.283185307179586 and -1.8042000000000002 235s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 235s Multiply 6.283185307179586 and -1.8042000000000002 235s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 235s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 235s Multiply 6.283185307179586 and 1.8042000000000002 235s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 235s Multiply 6.283185307179586 and 1.4862 235s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 235s Multiply 6.283185307179586 and -1.4862 235s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 235s Multiply 6.283185307179586 and -1.4862 235s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 235s Multiply 6.283185307179586 and 1.4862 235s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 235s Multiply 6.283185307179586 and 1.9274999999999998 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 235s Multiply 6.283185307179586 and -1.9274999999999998 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 235s Multiply 6.283185307179586 and -1.9274999999999998 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 235s Multiply 6.283185307179586 and 1.9274999999999998 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 235s Multiply 6.283185307179586 and 2.5134 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 235s Multiply 6.283185307179586 and -2.5134 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 235s Multiply 6.283185307179586 and -2.5134 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 235s Multiply 6.283185307179586 and 2.5134 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 235s Multiply 6.283185307179586 and 2.6577 235s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 235s Multiply 6.283185307179586 and -2.6577 235s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 235s Multiply 6.283185307179586 and -2.6577 235s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 235s Multiply 6.283185307179586 and 2.6577 235s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 235s Multiply 6.283185307179586 and 2.2275 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 235s Multiply 6.283185307179586 and -2.2275 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 235s Multiply 6.283185307179586 and -2.2275 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 235s Multiply 6.283185307179586 and 2.2275 235s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 235s Multiply 6.283185307179586 and 1.6461 235s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 235s Multiply 6.283185307179586 and -1.6461 235s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 235s Multiply 6.283185307179586 and -1.6461 235s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 235s Multiply 6.283185307179586 and 1.6461 235s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 235s Multiply 6.283185307179586 and 0.8619 235s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 235s Multiply 6.283185307179586 and -0.8619 235s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 235s Multiply 6.283185307179586 and -0.8619 235s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 235s Multiply -1 and array([0, 0, 3]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 235s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 235s Multiply 6.283185307179586 and 0.8619 235s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 235s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 235s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.matrix_U', '_atom_site.site_symmetry_multiplicity'] 235s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 235s Multiply 6.283185307179586 and 0.7978999999999999 235s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 235s Multiply 6.283185307179586 and 0.9769 235s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 235s Multiply 6.283185307179586 and -0.7978999999999999 235s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 235s Multiply 6.283185307179586 and 0.023100000000000037 235s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 235s Multiply 6.283185307179586 and 0.7452 235s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 235s Multiply 6.283185307179586 and 0.7872 235s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 235s Multiply 6.283185307179586 and -0.7452 235s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 235s Multiply 6.283185307179586 and 0.21280000000000002 235s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 235s Multiply 6.283185307179586 and 1.1721 235s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 235s Multiply 6.283185307179586 and 0.46929999999999994 235s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 235s Multiply 6.283185307179586 and -1.1721 235s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 235s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 235s Multiply 6.283185307179586 and 0.5307000000000001 235s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 235s Multiply 6.283185307179586 and 1.1884 235s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 235s Multiply 6.283185307179586 and 0.6976 235s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 235s Multiply 6.283185307179586 and -1.1884 235s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 235s Multiply 6.283185307179586 and 0.30240000000000006 235s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 235s Multiply 6.283185307179586 and 1.3129 235s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 235s Multiply 6.283185307179586 and 0.5278999999999999 235s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 235s Multiply 6.283185307179586 and -1.3129 235s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 235s Multiply 6.283185307179586 and 0.47209999999999996 235s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 235s Multiply 6.283185307179586 and 1.5866 235s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 235s Multiply 6.283185307179586 and 0.41100000000000014 235s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 235s Multiply 6.283185307179586 and -1.5866 235s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 235s Multiply 6.283185307179586 and 0.589 235s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 235s Multiply 6.283185307179586 and 1.7388 235s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 235s Multiply 6.283185307179586 and 0.46699999999999997 235s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 235s Multiply 6.283185307179586 and -1.7388 235s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 235s Multiply 6.283185307179586 and 0.533 235s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 235s Multiply 6.283185307179586 and 1.6203 235s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 235s Multiply 6.283185307179586 and 0.6353000000000001 235s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 235s Multiply 6.283185307179586 and -1.6203 235s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 235s Multiply 6.283185307179586 and 0.3647 235s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 235s Multiply 6.283185307179586 and 1.3462 235s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 235s Multiply 6.283185307179586 and 0.7487999999999999 235s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 235s Multiply 6.283185307179586 and -1.3462 235s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 235s Multiply 6.283185307179586 and 0.2512 235s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 235s Multiply 6.283185307179586 and 0.8965 235s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 235s Multiply 6.283185307179586 and 0.8219 235s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 235s Multiply 6.283185307179586 and -0.8965 235s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 235s Multiply -1 and array([0, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 235s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 235s Multiply 6.283185307179586 and 0.17810000000000004 235s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 235s _space_group.multiplicity: is_value True provide_value True value 4 235s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 235s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 235s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.matrix_U', '_atom_site.site_symmetry_multiplicity'] 235s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 235s Multiply 6.283185307179586 and 1.3484 235s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 235s Multiply 6.283185307179586 and 0.9264 235s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 235s Multiply 6.283185307179586 and -1.3484 235s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 235s [-0.00122291, 0.00518347, -0.00250548], 235s [ 0.00592163, -0.00250548, 0.03507102]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 235s Multiply 6.283185307179586 and 1.0736 235s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 235s Multiply 6.283185307179586 and 1.1461000000000001 235s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 235s Multiply 6.283185307179586 and 0.8863 235s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 235s Multiply 6.283185307179586 and -1.1461000000000001 235s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 235s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 235s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 235s Multiply 6.283185307179586 and 1.1137000000000001 235s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 235s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 235s Multiply 6.283185307179586 and 1.4222000000000001 235s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 235s Multiply 6.283185307179586 and 0.7192 235s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 235s Multiply 6.283185307179586 and -1.4222000000000001 235s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 235s [-0.00045859, 0.00518347, -0.00250548], 235s [ 0.00626996, -0.00250548, 0.05219872]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 235s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 235s Multiply 6.283185307179586 and 1.2808000000000002 235s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 235s Multiply 6.283185307179586 and 1.6054 235s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 235s Multiply 6.283185307179586 and 0.7806 235s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 235s Multiply 6.283185307179586 and -1.6054 235s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 235s [ 0. , 0.0056547 , -0.0014317 ], 235s [ 0.00174166, -0.0014317 , 0.01875892]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 235s Multiply 6.283185307179586 and 1.2194 235s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 235s Multiply 6.283185307179586 and 1.6274 235s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 235s Multiply 6.283185307179586 and 0.7133999999999999 235s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 235s Multiply 6.283185307179586 and -1.6274 235s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 235s [ 0.00045859, 0.0050264 , -0.00250548], 235s [ 0.00104499, -0.00250548, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 235s Multiply 6.283185307179586 and 1.2866 235s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 235s Multiply 6.283185307179586 and 1.8655 235s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 235s Multiply 6.283185307179586 and 0.6321000000000002 235s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 235s Multiply 6.283185307179586 and -1.8655 235s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 235s [ 0.00168151, 0.00644007, -0.00357926], 235s [ 0.00104499, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 235s Multiply 6.283185307179586 and 1.3679 235s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 235s Multiply 6.283185307179586 and 2.0805 235s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 235s Multiply 6.283185307179586 and 0.6253000000000001 235s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 235s Multiply 6.283185307179586 and -2.0805 235s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 235s [ 0.0021401 , 0.00534055, -0.00357926], 235s [-0.00208999, -0.00357926, 0.03670223]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 235s Multiply 6.283185307179586 and 1.3747 235s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 235s Multiply 6.283185307179586 and 2.0648 235s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 235s Multiply 6.283185307179586 and 0.6908 235s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 235s Multiply 6.283185307179586 and -2.0648 235s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 235s [ 0.00168151, 0.00659715, -0.00357926], 235s [-0.00069666, -0.00357926, 0.02854618]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 235s Multiply 6.283185307179586 and 1.3092000000000001 235s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 235s Multiply 6.283185307179586 and 1.8259 235s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 235s Multiply 6.283185307179586 and 0.7690999999999999 235s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 235s Multiply 6.283185307179586 and -1.8259 235s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 235s [ 0.00045859, 0.00408395, -0.00178963], 235s [-0.00069666, -0.00178963, 0.03588662]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 235s Multiply 6.283185307179586 and 1.2309 235s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 235s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 235s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s Multiply 4.0 and 1.0 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 235s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 235s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 235s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 235s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 235s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 235s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 235s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 235s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 235s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 235s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 235s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 235s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 235s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 235s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 235s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 235s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) 235s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 235s Multiply 6.283185307179586 and 1.3514 235s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 235s Multiply 6.283185307179586 and 0.8669999999999999 235s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) 235s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 235s Multiply 6.283185307179586 and -1.3514 235s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 235s Multiply -1 and array([1, 1, 1]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 235s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 235s [ 0.00076432, 0.0043981 , -0.00071585], 235s [ 0.00208999, -0.00071585, 0.02528376]]) 235s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) 235s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 235s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 237s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]. 237s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 237s Multiply array([[ 1., 0., 0.], 237s [ 0., -1., 0.], 237s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 237s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 237s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 237s Multiply 6.283185307179586 and 1.133 237s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 237s _space_group.multiplicity: is_value True provide_value True value 4 237s Adding _refln.f_complex, found pre-existing names: ['_refln.index_k', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.form_factor_table', '_refln.index_l'] 237s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 237s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 237s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 237s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 237s Function passed variables (-24.483011935688957-0.14531513873147306j) 237s Function passed variables (-32.10013070476692-0.022105624142555236j) 237s Function passed variables (6.968572973478574+0.03567944175180271j) 237s Adding _refln.f_calc, found pre-existing names: ['_refln.index_k', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.index_l'] 237s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 237s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 237s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 237s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 237s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 237s CIF_CORE3.0.06 is a DDLm dictionary 237s Import mode All applied to following frames 238s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 238s TEMPL_ATTR1.4.08 is a DDLm dictionary 238s Import mode All applied to following frames 238s [] 238s Loopable cats:[] 238s Expansion list:{} 238s Expansion cat/obj values: {} 238s Keys for categories{} 238s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 238s COM_VAL1.4.05 is a DDLm dictionary 238s Import mode All applied to following frames 238s [] 238s Loopable cats:[] 238s Expansion list:{} 238s Expansion cat/obj values: {} 238s Keys for categories{} 238s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 238s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 238s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 238s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 238s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 238s Doing full dictionary initialisation 238s Target id: _exptl_crystal_face.hkl 238s Found explicit loop category alias: f for exptl_crystal_face 238s Target id: _geom_bond.distance 238s Found explicit loop category alias: b for geom_bond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _refln.sin_theta_over_lambda 238s Found explicit loop category alias: r for refln 238s Target id: _cell.orthogonal_matrix 238s Found explicit loop category alias: c for cell 238s Target id: _geom_hbond.angle_dha 238s Found explicit loop category alias: a for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _atom_type_scat.dispersion_imag 238s Found explicit loop category alias: q for atom_type_scat 238s Target id: _refine_diff.density_min 238s Target id: geom_bond 238s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 238s dmin = ciffile['_geom.bond_distance_min'] 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for i in __loop_range1: 238s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for j in __loop_range2: 238s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 238s continue 238s 238s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 238s 238s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 238s continue 238s 238s 238s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 238s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 238s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 238s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 238s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 238s 238s 238s 238s 238s 238s 238s Target id: _cell.reciprocal_angle_alpha 238s Found explicit loop category alias: c for cell 238s Target id: _atom_sites_cartn_transform.mat_23 238s Target id: _cell.metric_tensor 238s Found explicit loop category alias: c for cell 238s Target id: _refln.hkl 238s Found explicit loop category alias: r for refln 238s Target id: _refln.a_meas 238s Target id: _refine_ls.f_calc_precision 238s Target id: _geom_hbond.distance_da 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _exptl_crystal.colour 238s Target id: _reflns.limit_min 238s Found explicit loop category alias: t for reflns 238s Target id: _atom_sites_cartn_transform.mat_31 238s Target id: _cell.reciprocal_orthogonal_matrix 238s Target id: _atom_sites_cartn_transform.matrix 238s Target id: _cell_measurement_refln.hkl 238s Found explicit loop category alias: c for cell_measurement_refln 238s Target id: _cell.reciprocal_metric_tensor 238s Found explicit loop category alias: c for cell 238s Target id: _display_colour.rgb 238s Found explicit loop category alias: c for display_colour 238s Target id: _refln.intensity_calc 238s Target id: _refln.b_meas 238s Target id: _space_group.crystal_system 238s Target id: _atom_site_aniso.matrix_u 238s Found explicit loop category alias: a for atom_site_aniso 238s Target id: _refine_diff.density_rms 238s Target id: _diffrn_orient_matrix.ubij 238s Found explicit loop category alias: o for diffrn_orient_matrix 238s Target id: _refln.f_squared_meas_su 238s Target id: _model_site.radius_bond 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Target id: _atom_sites_fract_transform.vector 238s Found explicit loop category alias: t for atom_sites_fract_transform 238s Target id: _atom_sites_cartn_transform.vector 238s Target id: _atom_sites_cartn_transform.mat_33 238s Target id: geom_torsion 238s Syntax error at position 1410, line 44101 token =, value = 238s Surrounding text: .atom_site_label_1 = m1.label 238s .atom_site_label_2 *= m2.label 238s .atom_site_label_3 = m3.label 238s 238s Syntax error in method for geom_torsion; leaving as is 238s ("", 'SyntaxError()') 238s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 238s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 238s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 238s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 238s tok = call_errorfunc(self.errorfunc, errtoken, self) 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 238s r = errorfunc(token) 238s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 238s raise SyntaxError 238s None 238s Target id: _refln.a_calc 238s Target id: _atom_site.cartn_xyz 238s Found explicit loop category alias: a for atom_site 238s Target id: _cell.reciprocal_length_c 238s Target id: _refln.f_squared_meas 238s Target id: _cell.vector_a 238s Target id: _cell.convert_uiso_to_uij 238s Found explicit loop category alias: c for cell 238s Target id: _space_group_symop.seitz_matrix 238s Target id: _atom_site_aniso.matrix_b 238s Found explicit loop category alias: a for atom_site_aniso 238s Target id: _geom_hbond.distance_ha 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _model_site.radius_contact 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Target id: atom_type 238s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 238s typelist = list() 238s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_atom_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 238s if type not in typelist: 238s typelist = drel_runtime.aug_append(typelist,type) 238s 238s 238s 238s for type in copy(typelist): 238s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 238s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 238s 238s 238s 238s Target id: geom_contact 238s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 238s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 238s 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for __pi2 in __loop_range2: 238s if ciffile["_model_site.symop"][__pi2]!='1_555': 238s continue 238s 238s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 238s 238s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 238s 238s label = ciffile["_model_site.label"][__pi2] 238s 238s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_space_group_symop.id'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range3 = range(len(ciffile[__pycitems[0]])) 238s for ns in __loop_range3: 238s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 238s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s tran = list( StarList([i,j,k])) 238s bxyz = drel_runtime.drel_add(axyz,tran) 238s 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 238s 238s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 238s 238s if dradc: 238s continue 238s 238s 238s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 238s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 238s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 238s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 238s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s Target id: _atom_type.radius_contact 238s Target id: _atom_sites_cartn_transform.mat_22 238s Target id: _space_group_symop.rt 238s Target id: _space_group_symop.id 238s Target id: _refln.f_meas 238s Target id: _cell.reciprocal_angle_gamma 238s Found explicit loop category alias: c for cell 238s Target id: geom_angle 238s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 238s dmin = ciffile['_geom.bond_distance_min'] 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for i in __loop_range1: 238s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for j in __loop_range2: 238s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 238s continue 238s 238s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 238s 238s d1 = numpy.linalg.norm( v1) 238s 238s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 238s continue 238s 238s 238s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 238s 238s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range3 = range(len(ciffile[__pycitems[0]])) 238s __loop_range3 = [a for a in __loop_range3 if a > j] 238s for k in __loop_range3: 238s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 238s continue 238s 238s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 238s 238s d2 = numpy.linalg.norm( v2) 238s 238s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 238s continue 238s 238s 238s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 238s 238s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 238s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 238s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 238s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 238s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 238s 238s 238s 238s 238s 238s 238s 238s 238s Target id: _atom_sites_fract_transform.matrix 238s Found explicit loop category alias: a for atom_sites_fract_transform 238s Target id: _diffrn_refln.hkl 238s Found explicit loop category alias: a for diffrn_refln 238s Target id: _atom_sites_cartn_transform.mat_32 238s Target id: _cell.reciprocal_length_a 238s Target id: _exptl_crystal.f_000 238s Target id: _diffrn_reflns.limit_max 238s Found explicit loop category alias: t for diffrn_reflns 238s Target id: _geom_angle.value 238s Found explicit loop category alias: a for geom_angle 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _diffrn_orient_refln.hkl 238s Found explicit loop category alias: a for diffrn_orient_refln 238s Target id: _cell.atomic_mass 238s Target id: _refln.f_complex 238s Found explicit loop category alias: r for refln 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type_scat 238s Target id: _refln.d_spacing 238s Target id: _diffrn_reflns.limit_min 238s Found explicit loop category alias: t for diffrn_reflns 238s Target id: _atom_site.type_symbol 238s Target id: _refln.form_factor_table 238s Found explicit loop category alias: r for refln 238s Target id: _atom_sites_cartn_transform.mat_11 238s Target id: _refine_ls.r_factor_all 238s Target id: _refln.phase_calc 238s Target id: _cell.vector_c 238s Target id: _atom_type.key 238s Target id: _model_site.adp_eigen_system 238s Target id: _geom_contact.distance 238s Found explicit loop category alias: c for geom_contact 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _cell.reciprocal_vector_b 238s Found explicit loop category alias: c for cell 238s Target id: _reflns.limit_max 238s Found explicit loop category alias: t for reflns 238s Target id: _refine_diff.density_max 238s Target id: _refln.b_calc 238s Target id: _atom_sites_cartn_transform.mat_12 238s Target id: _diffrn_standard_refln.hkl 238s Found explicit loop category alias: d for diffrn_standard_refln 238s Target id: _atom_type.number_in_cell 238s Found explicit loop category alias: t for atom_type 238s Target id: _space_group_symop.t 238s Target id: _space_group.multiplicity 238s Target id: _cell.reciprocal_vector_c 238s Found explicit loop category alias: c for cell 238s Target id: _model_site.cartn_xyz 238s Found explicit loop category alias: m for model_site 238s Target id: _refln.f_calc 238s Target id: _exptl_crystal.density_diffrn 238s Target id: _geom_hbond.distance_dh 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _atom_sites_cartn_transform.mat_21 238s Target id: model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 238s atomlist = list() 238s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_atom_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 238s 238s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 238s 238s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 238s 238s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 238s 238s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 238s 238s 238s molelist = list() 238s dmin = ciffile['_geom.bond_distance_min'] 238s m = 0 238s n = 0 238s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 238s if m1!=0: 238s continue 238s 238s m = drel_runtime.aug_add(m,1) 238s 238s n = drel_runtime.aug_add(n,1) 238s 238s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 238s 238s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 238s 238s while True: 238s connect = "no" 238s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 238s if m2!=m: 238s continue 238s 238s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 238s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_space_group_symop.id'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for ns in __loop_range2: 238s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 238s bxyz,tran = Closest( axyz,a2,ciffile) 238s 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 238s 238s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 238s 238s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 238s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 238s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 238s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 238s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 238s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 238s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 238s def Closest (v,w,ciffile): 238s d = numpy.subtract(v,w) 238s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 238s 238s Closest = list( [drel_runtime.drel_add(v,t),t]) 238s 238s 238s return Closest 238s 238s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 238s def AtomType (s,ciffile): 238s m = len( s) 238s n = 1 238s 238s if m>1 and s[1] not in '0123456789': 238s n = 2 238s 238s 238s if m>2 and s[2] in '+-': 238s n = 3 238s 238s 238s if m>3 and s[3] in '+-': 238s n = 4 238s 238s 238s AtomType = s[0:n] 238s 238s 238s return AtomType 238s 238s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 238s def SymKey (s,ciffile): 238s if s=='.': 238s n = 1 238s 238s else: 238s n = int( s[0]) 238s 238s SymKey = n 238s 238s 238s return SymKey 238s 238s Set sub_subject to space_group_symop 238s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 238s def SymEquiv (c,x,ciffile): 238s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 238s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 238s 238s 238s return SymEquiv 238s 238s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 238s def SymLat (s,ciffile): 238s if s[0]==' ': 238s v = StarList([5,5,5]) 238s 238s else: 238s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 238s 238s SymLat = numpy.subtract(v,5) 238s 238s 238s return SymLat 238s 238s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 238s def SeitzFromJones (j,ciffile): 238s joneschrs = "123456xyz/,+- " 238s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 238s 238s axis = 0 238s 238s sign = 1 238s 238s inum = 0 238s 238s for i in range(0,numpy.subtract(len( j),1)+1,1): 238s c = j[i] 238s if c not in joneschrs: 238s print( 'illegal char in symmetry xyz') 238s 238s 238s if c==' ': 238s continue 238s 238s 238s if c==',': 238s axis = drel_runtime.aug_add(axis,1) 238s inum = 0 238s 238s sign = 1 238s 238s 238s elif c=='+': 238s sign = drel_runtime.drel_dot(+1,1) 238s 238s elif c=='-': 238s sign = drel_runtime.drel_dot(-1,1) 238s 238s elif c=='x': 238s s[axis,0] = sign 238s 238s elif c=='y': 238s s[axis,1] = sign 238s 238s elif c=='z': 238s s[axis,2] = sign 238s 238s else: 238s if inum==0: 238s m = int( c) 238s 238s if inum==1 and c!='/': 238s print( 'illegal num in symmetry xyz') 238s 238s 238s if inum==2: 238s n = int( c) 238s if n==5: 238s print( 'illegal translation in symmetry xyz') 238s 238s 238s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 238s 238s sign = 1 238s 238s 238s 238s inum = drel_runtime.aug_add(inum,1) 238s 238s 238s 238s 238s 238s SeitzFromJones = s 238s 238s 238s return SeitzFromJones 238s 238s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 238s def Symop (n,t,ciffile): 238s d = drel_runtime.drel_add(t,5) 238s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 238s 238s 238s return Symop 238s 238s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 238s All recursive calls will set allow_defaults to False 238s Recursion watch: call stack: ['_atom_type.number_in_cell'] 238s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 238s Executing function for _atom_type.number_in_cell: 238s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 238s Function passed variables 'o' 238s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 238s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x'] 238s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 238s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 238s Executing function for _atom_site.type_symbol: 238s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 238s Function passed variables 'o1' 238s Function passed variables 'o2' 238s Function passed variables 'o3' 238s Function passed variables 'c1' 238s Function passed variables 'c2' 238s Function passed variables 'c3' 238s Function passed variables 'c4' 238s Function passed variables 'c5' 238s Function passed variables 'c6' 238s Function passed variables 'c7' 238s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 238s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 238s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 238s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 238s Executing function for _atom_site.site_symmetry_multiplicity: 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 238s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 238s Executing function for _atom_site.fract_xyz: 238s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 238s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 238s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 238s Function passed variables 0.5505 0.6374 0.1605 238s Function passed variables 0.4009 0.5162 0.229 238s Function passed variables 0.2501 0.5707 0.6014 238s Function passed variables 0.417 0.693 0.4954 238s Function passed variables 0.3145 0.6704 0.6425 238s Function passed variables 0.2789 0.7488 0.8378 238s Function passed variables 0.3417 0.8529 0.8859 238s Function passed variables 0.4445 0.8778 0.7425 238s Function passed variables 0.4797 0.7975 0.5487 238s Function passed variables 0.4549 0.6092 0.2873 238s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 238s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 238s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 238s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 238s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 238s Function passed variables [0.5505, 0.6374, 0.1605] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.operation_xyz'] 238s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 238s Aliases for _space_group_symop.r: [] 238s Executing function for _space_group_symop.r: 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 238s Aliases for _space_group_symop.seitz_matrix: [] 238s Executing function for _space_group_symop.seitz_matrix: 238s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 238s Function passed variables '+x,+y,+z' 238s Multiply 1 and 1 238s Multiply 1 and 1 238s Multiply 1 and 1 238s Function passed variables '1/2-x,1/2+y,-z' 238s Multiply 1 and 1 238s Multiply -1 and 1 238s Multiply 1 and 1 238s Multiply 1 and 1 238s Multiply -1 and 1 238s Function passed variables '-x,-y,-z' 238s Multiply -1 and 1 238s Multiply -1 and 1 238s Multiply -1 and 1 238s Function passed variables '1/2+x,1/2-y,+z' 238s Multiply 1 and 1 238s Multiply 1 and 1 238s Multiply 1 and 1 238s Multiply -1 and 1 238s Multiply 1 and 1 238s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 238s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 238s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 238s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 238s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 238s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 238s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 238s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 238s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 238s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 238s Aliases for _space_group_symop.t: [] 238s Executing function for _space_group_symop.t: 238s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s Function passed variables array([[1., 0., 0., 0.], 238s [0., 1., 0., 0.], 238s [0., 0., 1., 0.], 238s [0., 0., 0., 1.]]) 238s Function passed variables array([[-1. , 0. , 0. , 0.5], 238s [ 0. , 1. , 0. , 0.5], 238s [ 0. , 0. , -1. , 0. ], 238s [ 0. , 0. , 0. , 1. ]]) 238s Function passed variables array([[-1., 0., 0., 0.], 238s [ 0., -1., 0., 0.], 238s [ 0., 0., -1., 0.], 238s [ 0., 0., 0., 1.]]) 238s Function passed variables array([[ 1. , 0. , 0. , 0.5], 238s [ 0. , -1. , 0. , 0.5], 238s [ 0. , 0. , 1. , 0. ], 238s [ 0. , 0. , 0. , 1. ]]) 238s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 238s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 238s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 238s Aliases for _space_group.multiplicity: [] 238s Executing function for _space_group.multiplicity: 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s Set _space_group.multiplicity to derived value 4 238s Function passed variables [0.4009, 0.5162, 0.229] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.2501, 0.5707, 0.6014] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.417, 0.693, 0.4954] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.3145, 0.6704, 0.6425] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.2789, 0.7488, 0.8378] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.3417, 0.8529, 0.8859] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.4445, 0.8778, 0.7425] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.4797, 0.7975, 0.5487] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Function passed variables [0.4549, 0.6092, 0.2873] 238s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 238s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 238s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[1., 0., 0.], 238s [0., 1., 0.], 238s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., 1., 0.], 238s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[-1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 238s Multiply array([[ 1., 0., 0.], 238s [ 0., -1., 0.], 238s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 238s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 238s _space_group.multiplicity: is_value True provide_value True value 4 238s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv'] 238s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 238s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s Function passed variables 'c' 238s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 238s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site.site_symmetry_multiplicity'] 238s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 238s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 238s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 238s Multiply 1.0 and 4.0 238s Function passed variables 'h' 240s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'}x 240s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site.site_symmetry_multiplicity'] 240s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 240s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.oxidation_number'] 240s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 240s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 240s Turning [12.0, 28.0, 0.0] into string 240s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 240s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 240s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 240s CIF_CORE3.0.06 is a DDLm dictionary 240s Import mode All applied to following frames 240s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 240s TEMPL_ATTR1.4.08 is a DDLm dictionary 240s Import mode All applied to following frames 240s [] 240s Loopable cats:[] 240s Expansion list:{} 240s Expansion cat/obj values: {} 240s Keys for categories{} 240s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 240s COM_VAL1.4.05 is a DDLm dictionary 240s Import mode All applied to following frames 240s [] 240s Loopable cats:[] 240s Expansion list:{} 240s Expansion cat/obj values: {} 240s Keys for categories{} 240s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 240s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 240s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 240s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 241s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 241s Doing full dictionary initialisation 241s Target id: _exptl_crystal_face.hkl 241s Found explicit loop category alias: f for exptl_crystal_face 241s Target id: _geom_bond.distance 241s Found explicit loop category alias: b for geom_bond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _refln.sin_theta_over_lambda 241s Found explicit loop category alias: r for refln 241s Target id: _cell.orthogonal_matrix 241s Found explicit loop category alias: c for cell 241s Target id: _geom_hbond.angle_dha 241s Found explicit loop category alias: a for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _atom_type_scat.dispersion_imag 241s Found explicit loop category alias: q for atom_type_scat 241s Target id: _refine_diff.density_min 241s Target id: geom_bond 241s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 241s dmin = ciffile['_geom.bond_distance_min'] 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for i in __loop_range1: 241s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for j in __loop_range2: 241s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 241s continue 241s 241s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 241s 241s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 241s continue 241s 241s 241s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 241s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 241s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 241s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 241s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 241s 241s 241s 241s 241s 241s 241s Target id: _cell.reciprocal_angle_alpha 241s Found explicit loop category alias: c for cell 241s Target id: _atom_sites_cartn_transform.mat_23 241s Target id: _cell.metric_tensor 241s Found explicit loop category alias: c for cell 241s Target id: _refln.hkl 241s Found explicit loop category alias: r for refln 241s Target id: _refln.a_meas 241s Target id: _refine_ls.f_calc_precision 241s Target id: _geom_hbond.distance_da 241s Found explicit loop category alias: g for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _exptl_crystal.colour 241s Target id: _reflns.limit_min 241s Found explicit loop category alias: t for reflns 241s Target id: _atom_sites_cartn_transform.mat_31 241s Target id: _cell.reciprocal_orthogonal_matrix 241s Target id: _atom_sites_cartn_transform.matrix 241s Target id: _cell_measurement_refln.hkl 241s Found explicit loop category alias: c for cell_measurement_refln 241s Target id: _cell.reciprocal_metric_tensor 241s Found explicit loop category alias: c for cell 241s Target id: _display_colour.rgb 241s Found explicit loop category alias: c for display_colour 241s Target id: _refln.intensity_calc 241s Target id: _refln.b_meas 241s Target id: _space_group.crystal_system 241s Target id: _atom_site_aniso.matrix_u 241s Found explicit loop category alias: a for atom_site_aniso 241s Target id: _refine_diff.density_rms 241s Target id: _diffrn_orient_matrix.ubij 241s Found explicit loop category alias: o for diffrn_orient_matrix 241s Target id: _refln.f_squared_meas_su 241s Target id: _model_site.radius_bond 241s Found explicit loop category alias: m for model_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s Target id: _atom_sites_fract_transform.vector 241s Found explicit loop category alias: t for atom_sites_fract_transform 241s Target id: _atom_sites_cartn_transform.vector 241s Target id: _atom_sites_cartn_transform.mat_33 241s Target id: geom_torsion 241s Syntax error at position 1410, line 50155 token =, value = 241s Surrounding text: .atom_site_label_1 = m1.label 241s .atom_site_label_2 *= m2.label 241s .atom_site_label_3 = m3.label 241s 241s Syntax error in method for geom_torsion; leaving as is 241s ("", 'SyntaxError()') 241s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 241s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 241s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 241s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 241s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 241s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 241s tok = call_errorfunc(self.errorfunc, errtoken, self) 241s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 241s r = errorfunc(token) 241s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 241s raise SyntaxError 241s None 241s Target id: _refln.a_calc 241s Target id: _atom_site.cartn_xyz 241s Found explicit loop category alias: a for atom_site 241s Target id: _cell.reciprocal_length_c 241s Target id: _refln.f_squared_meas 241s Target id: _cell.vector_a 241s Target id: _cell.convert_uiso_to_uij 241s Found explicit loop category alias: c for cell 241s Target id: _space_group_symop.seitz_matrix 241s Target id: _atom_site_aniso.matrix_b 241s Found explicit loop category alias: a for atom_site_aniso 241s Target id: _geom_hbond.distance_ha 241s Found explicit loop category alias: g for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _model_site.radius_contact 241s Found explicit loop category alias: m for model_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s Target id: atom_type 241s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 241s typelist = list() 241s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_atom_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for __pi1 in __loop_range1: 241s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 241s if type not in typelist: 241s typelist = drel_runtime.aug_append(typelist,type) 241s 241s 241s 241s for type in copy(typelist): 241s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 241s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 241s 241s 241s 241s Target id: geom_contact 241s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for __pi1 in __loop_range1: 241s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 241s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 241s 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for __pi2 in __loop_range2: 241s if ciffile["_model_site.symop"][__pi2]!='1_555': 241s continue 241s 241s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 241s 241s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 241s 241s label = ciffile["_model_site.label"][__pi2] 241s 241s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_space_group_symop.id'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range3 = range(len(ciffile[__pycitems[0]])) 241s for ns in __loop_range3: 241s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 241s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 241s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 241s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 241s tran = list( StarList([i,j,k])) 241s bxyz = drel_runtime.drel_add(axyz,tran) 241s 241s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 241s 241s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 241s 241s if dradc: 241s continue 241s 241s 241s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 241s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 241s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 241s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 241s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s 241s Target id: _atom_type.radius_contact 241s Target id: _atom_sites_cartn_transform.mat_22 241s Target id: _space_group_symop.rt 241s Target id: _space_group_symop.id 241s Target id: _refln.f_meas 241s Target id: _cell.reciprocal_angle_gamma 241s Found explicit loop category alias: c for cell 241s Target id: geom_angle 241s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 241s dmin = ciffile['_geom.bond_distance_min'] 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for i in __loop_range1: 241s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for j in __loop_range2: 241s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 241s continue 241s 241s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 241s 241s d1 = numpy.linalg.norm( v1) 241s 241s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 241s continue 241s 241s 241s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 241s 241s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_model_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range3 = range(len(ciffile[__pycitems[0]])) 241s __loop_range3 = [a for a in __loop_range3 if a > j] 241s for k in __loop_range3: 241s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 241s continue 241s 241s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 241s 241s d2 = numpy.linalg.norm( v2) 241s 241s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 241s continue 241s 241s 241s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 241s 241s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 241s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 241s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 241s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 241s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 241s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 241s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 241s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 241s 241s 241s 241s 241s 241s 241s 241s 241s Target id: _atom_sites_fract_transform.matrix 241s Found explicit loop category alias: a for atom_sites_fract_transform 241s Target id: _diffrn_refln.hkl 241s Found explicit loop category alias: a for diffrn_refln 241s Target id: _atom_sites_cartn_transform.mat_32 241s Target id: _cell.reciprocal_length_a 241s Target id: _exptl_crystal.f_000 241s Target id: _diffrn_reflns.limit_max 241s Found explicit loop category alias: t for diffrn_reflns 241s Target id: _geom_angle.value 241s Found explicit loop category alias: a for geom_angle 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _diffrn_orient_refln.hkl 241s Found explicit loop category alias: a for diffrn_orient_refln 241s Target id: _cell.atomic_mass 241s Target id: _refln.f_complex 241s Found explicit loop category alias: r for refln 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type_scat 241s Target id: _refln.d_spacing 241s Target id: _diffrn_reflns.limit_min 241s Found explicit loop category alias: t for diffrn_reflns 241s Target id: _atom_site.type_symbol 241s Target id: _refln.form_factor_table 241s Found explicit loop category alias: r for refln 241s Target id: _atom_sites_cartn_transform.mat_11 241s Target id: _refine_ls.r_factor_all 241s Target id: _refln.phase_calc 241s Target id: _cell.vector_c 241s Target id: _atom_type.key 241s Target id: _model_site.adp_eigen_system 241s Target id: _geom_contact.distance 241s Found explicit loop category alias: c for geom_contact 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _cell.reciprocal_vector_b 241s Found explicit loop category alias: c for cell 241s Target id: _reflns.limit_max 241s Found explicit loop category alias: t for reflns 241s Target id: _refine_diff.density_max 241s Target id: _refln.b_calc 241s Target id: _atom_sites_cartn_transform.mat_12 241s Target id: _diffrn_standard_refln.hkl 241s Found explicit loop category alias: d for diffrn_standard_refln 241s Target id: _atom_type.number_in_cell 241s Found explicit loop category alias: t for atom_type 241s Target id: _space_group_symop.t 241s Target id: _space_group.multiplicity 241s Target id: _cell.reciprocal_vector_c 241s Found explicit loop category alias: c for cell 241s Target id: _model_site.cartn_xyz 241s Found explicit loop category alias: m for model_site 241s Target id: _refln.f_calc 241s Target id: _exptl_crystal.density_diffrn 241s Target id: _geom_hbond.distance_dh 241s Found explicit loop category alias: g for geom_hbond 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_site 241s Target id: _atom_sites_cartn_transform.mat_21 241s Target id: model_site 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s Found category used as item tag: subscribing 241s Set sub_subject to atom_type 241s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 241s atomlist = list() 241s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_atom_site.label'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range1 = range(len(ciffile[__pycitems[0]])) 241s for __pi1 in __loop_range1: 241s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 241s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 241s 241s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 241s 241s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 241s 241s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 241s 241s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 241s 241s 241s molelist = list() 241s dmin = ciffile['_geom.bond_distance_min'] 241s m = 0 241s n = 0 241s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 241s if m1!=0: 241s continue 241s 241s m = drel_runtime.aug_add(m,1) 241s 241s n = drel_runtime.aug_add(n,1) 241s 241s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 241s 241s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 241s 241s while True: 241s connect = "no" 241s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 241s if m2!=m: 241s continue 241s 241s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 241s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 241s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 241s print('names in cat = %s' % repr(__pyallitems)) 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('names in cat -> %s' % repr(__pycitems)) 241s if len(__pycitems)==0: 241s __pydummy = ciffile['_space_group_symop.id'] 241s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 241s print('After category creation, names in cat ->' + repr(__pycitems)) 241s 241s __loop_range2 = range(len(ciffile[__pycitems[0]])) 241s for ns in __loop_range2: 241s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 241s bxyz,tran = Closest( axyz,a2,ciffile) 241s 241s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 241s 241s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 241s 241s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 241s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 241s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 241s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 241s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 241s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 241s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 241s def Closest (v,w,ciffile): 241s d = numpy.subtract(v,w) 241s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 241s 241s Closest = list( [drel_runtime.drel_add(v,t),t]) 241s 241s 241s return Closest 241s 241s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 241s def AtomType (s,ciffile): 241s m = len( s) 241s n = 1 241s 241s if m>1 and s[1] not in '0123456789': 241s n = 2 241s 241s 241s if m>2 and s[2] in '+-': 241s n = 3 241s 241s 241s if m>3 and s[3] in '+-': 241s n = 4 241s 241s 241s AtomType = s[0:n] 241s 241s 241s return AtomType 241s 241s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 241s def SymKey (s,ciffile): 241s if s=='.': 241s n = 1 241s 241s else: 241s n = int( s[0]) 241s 241s SymKey = n 241s 241s 241s return SymKey 241s 241s Set sub_subject to space_group_symop 241s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 241s def SymEquiv (c,x,ciffile): 241s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 241s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 241s 241s 241s return SymEquiv 241s 241s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 241s def SymLat (s,ciffile): 241s if s[0]==' ': 241s v = StarList([5,5,5]) 241s 241s else: 241s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 241s 241s SymLat = numpy.subtract(v,5) 241s 241s 241s return SymLat 241s 241s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 241s def SeitzFromJones (j,ciffile): 241s joneschrs = "123456xyz/,+- " 241s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 241s 241s axis = 0 241s 241s sign = 1 241s 241s inum = 0 241s 241s for i in range(0,numpy.subtract(len( j),1)+1,1): 241s c = j[i] 241s if c not in joneschrs: 241s print( 'illegal char in symmetry xyz') 241s 241s 241s if c==' ': 241s continue 241s 241s 241s if c==',': 241s axis = drel_runtime.aug_add(axis,1) 241s inum = 0 241s 241s sign = 1 241s 241s 241s elif c=='+': 241s sign = drel_runtime.drel_dot(+1,1) 241s 241s elif c=='-': 241s sign = drel_runtime.drel_dot(-1,1) 241s 241s elif c=='x': 241s s[axis,0] = sign 241s 241s elif c=='y': 241s s[axis,1] = sign 241s 241s elif c=='z': 241s s[axis,2] = sign 241s 241s else: 241s if inum==0: 241s m = int( c) 241s 241s if inum==1 and c!='/': 241s print( 'illegal num in symmetry xyz') 241s 241s 241s if inum==2: 241s n = int( c) 241s if n==5: 241s print( 'illegal translation in symmetry xyz') 241s 241s 241s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 241s 241s sign = 1 241s 241s 241s 241s inum = drel_runtime.aug_add(inum,1) 241s 241s 241s 241s 241s 241s SeitzFromJones = s 241s 241s 241s return SeitzFromJones 241s 241s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 241s def Symop (n,t,ciffile): 241s d = drel_runtime.drel_add(t,5) 241s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 241s 241s 241s return Symop 241s 241s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 241s All recursive calls will set allow_defaults to False 241s Recursion watch: call stack: ['_refln.F_calc'] 241s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 241s Executing function for _refln.f_calc: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 241s Aliases for _refln.f_complex: [] 241s Executing function for _refln.f_complex: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 241s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 241s Executing function for _refln.hkl: 241s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 241s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 241s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 241s Function passed variables 0 0 3 241s Function passed variables 0 1 1 241s Function passed variables 1 1 1 241s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_h', '_refln.f_meas', '_refln.index_l'] 241s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 241s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 241s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 241s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 241s Executing function for _refln.form_factor_table: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 241s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 241s Executing function for _refln.sin_theta_over_lambda: 241s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 241s Function passed variables array([0, 0, 3]) 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 241s Aliases for _cell.reciprocal_metric_tensor: [] 241s Executing function for _cell.reciprocal_metric_tensor: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 241s Aliases for _cell.reciprocal_vector_a: [] 241s Executing function for _cell.reciprocal_vector_a: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 241s Aliases for _cell.vector_b: [] 241s Executing function for _cell.vector_b: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 241s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 241s Executing function for _cell.orthogonal_matrix: 241s _cell.length_a: is_value False provide_value True value '11.520(12)' 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s Multiply 11.52 and 0.9998942911478927 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 241s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 241s Executing function for _cell.reciprocal_angle_gamma: 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s Multiply 6.123233995736766e-17 and -0.014539825647274367 241s _cell.angle_gamma: is_value False provide_value True value '90.00000' 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s Multiply 1.0 and 0.9998942911478927 241s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 241s Multiply 11.518782234023725 and 1.0 241s _cell.length_a: is_value False provide_value True value '11.520(12)' 241s Multiply -1 and 11.52 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s Multiply -11.52 and 0.9998942911478927 241s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 241s Multiply -11.518782234023725 and -1.6081226496766364e-16 241s _cell.length_b: is_value False provide_value True value '11.210(11)' 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s Multiply 11.21 and 1.0 241s _cell.length_a: is_value False provide_value True value '11.520(12)' 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s Multiply 11.52 and -0.014539825647274367 241s _cell.length_b: is_value False provide_value True value '11.210(11)' 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s Multiply 11.21 and 6.123233995736766e-17 241s _cell.length_c: is_value False provide_value True value '4.920(5)' 241s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 241s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 241s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 241s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 241s Executing function for _cell.vector_c: 241s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 241s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 241s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 241s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 241s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 241s _cell.volume: is_value False provide_value True value '635.3' 241s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 241s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 241s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 241s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 241s Aliases for _cell.reciprocal_vector_b: [] 241s Executing function for _cell.reciprocal_vector_b: 241s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 241s Aliases for _cell.vector_a: [] 241s Executing function for _cell.vector_a: 241s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 241s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 241s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 241s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 241s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 241s _cell.volume: is_value False provide_value True value '635.3' 241s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 241s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 241s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 241s Aliases for _cell.reciprocal_vector_c: [] 241s Executing function for _cell.reciprocal_vector_c: 241s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 241s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 241s _cell.volume: is_value False provide_value True value '635.3' 241s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 241s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 241s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 241s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 241s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 241s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 241s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 241s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 241s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 241s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 241s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 241s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 241s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 241s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 241s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 241s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 241s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 241s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 241s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 241s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 241s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 241s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 241s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 241s Function passed variables array([0, 1, 1]) 241s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 241s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 241s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 241s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 241s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 241s Function passed variables array([1, 1, 1]) 241s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 241s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 241s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 241s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 241s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 241s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l'] 241s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 241s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 241s Function passed variables 0.3049091767668818 241s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 241s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 241s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 241s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 241s Derivation of _diffrn_radiation.probe failed, None returned 241s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 241s Derivation of _refln.form_factor_table failed, None returned 241s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 241s Derivation of _refln.f_complex failed, None returned 241s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 241s All recursive calls will set allow_defaults to True 241s Recursion watch: call stack: ['_refln.F_calc'] 241s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 241s Executing function for _refln.f_calc: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 241s Aliases for _refln.f_complex: [] 241s Executing function for _refln.f_complex: 241s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 241s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 241s Executing function for _refln.form_factor_table: 241s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 241s Function passed variables 0.3049091767668818 241s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 241s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 241s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 241s Set _diffrn_radiation.probe to derived value 'x-ray' 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 241s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 241s Executing function for _atom_type_scat.cromer_mann_coeffs: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 241s Aliases for _atom_type_scat.cromer_mann_c: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 241s Aliases for _atom_type_scat.cromer_mann_a1: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 241s Aliases for _atom_type_scat.cromer_mann_b1: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 241s Aliases for _atom_type_scat.cromer_mann_a2: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 241s Aliases for _atom_type_scat.cromer_mann_b2: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 241s Aliases for _atom_type_scat.cromer_mann_a3: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 241s Aliases for _atom_type_scat.cromer_mann_b3: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 241s Aliases for _atom_type_scat.cromer_mann_a4: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 241s Aliases for _atom_type_scat.cromer_mann_b4: [] 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 241s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 241s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 241s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 241s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 241s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 241s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 13.2771 241s Multiply -13.2771 and 0.3049091767668818 241s Multiply -4.048309630851566 and 0.3049091767668818 241s Multiply 3.0485 and 0.2910189898159272 241s Multiply -1 and 5.7011 241s Multiply -5.7011 and 0.3049091767668818 241s Multiply -1.7383177076656697 and 0.3049091767668818 241s Multiply 2.2868 and 0.5885878879015392 241s Multiply -1 and 0.3239 241s Multiply -0.3239 and 0.3049091767668818 241s Multiply -0.09876008235479301 and 0.3049091767668818 241s Multiply 1.5463 and 0.9703360197013864 241s Multiply -1 and 32.9089 241s Multiply -32.9089 and 0.3049091767668818 241s Multiply -10.034225607303636 and 0.3049091767668818 241s Multiply 0.867 and 0.04690985632547547 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 20.8439 241s Multiply -20.8439 and 0.3049091767668818 241s Multiply -6.355496389611208 and 0.3049091767668818 241s Multiply 2.31 and 0.14401336487207397 241s Multiply -1 and 10.2075 241s Multiply -10.2075 and 0.3049091767668818 241s Multiply -3.1123604218479457 and 0.3049091767668818 241s Multiply 1.02 and 0.3871328922666994 241s Multiply -1 and 0.5687 241s Multiply -0.5687 and 0.3049091767668818 241s Multiply -0.17340184882732568 and 0.3049091767668818 241s Multiply 1.5886 and 0.9485015883890924 241s Multiply -1 and 51.6512 241s Multiply -51.6512 and 0.3049091767668818 241s Multiply -15.748924871021565 and 0.3049091767668818 241s Multiply 0.865 and 0.008213372031351644 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 10.5109 241s Multiply -10.5109 and 0.3049091767668818 241s Multiply -3.204869866079018 and 0.3049091767668818 241s Multiply 0.493002 and 0.3763656132000126 241s Multiply -1 and 26.1257 241s Multiply -26.1257 and 0.3049091767668818 241s Multiply -7.965965679458523 and 0.3049091767668818 241s Multiply 0.322912 and 0.08813407561264751 241s Multiply -1 and 3.14236 241s Multiply -3.14236 and 0.3049091767668818 241s Multiply -0.9581344007051786 and 0.3049091767668818 241s Multiply 0.140191 and 0.746661030437359 241s Multiply -1 and 57.7997 241s Multiply -57.7997 and 0.3049091767668818 241s Multiply -17.62365894437274 and 0.3049091767668818 241s Multiply 0.04081 and 0.004637335421289799 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Function passed variables 0.11099266814183356 241s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 241s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 13.2771 241s Multiply -13.2771 and 0.11099266814183356 241s Multiply -1.4736607541859386 and 0.11099266814183356 241s Multiply 3.0485 and 0.8491108472655889 241s Multiply -1 and 5.7011 241s Multiply -5.7011 and 0.11099266814183356 241s Multiply -0.6327803003434074 and 0.11099266814183356 241s Multiply 2.2868 and 0.9321756896230838 241s Multiply -1 and 0.3239 241s Multiply -0.3239 and 0.11099266814183356 241s Multiply -0.035950525211139894 and 0.11099266814183356 241s Multiply 1.5463 and 0.9960177057338953 241s Multiply -1 and 32.9089 241s Multiply -32.9089 and 0.11099266814183356 241s Multiply -3.652646616612787 and 0.11099266814183356 241s Multiply 0.867 and 0.6666987436723895 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 20.8439 241s Multiply -20.8439 and 0.11099266814183356 241s Multiply -2.3135200754815646 and 0.11099266814183356 241s Multiply 2.31 and 0.7735354603668174 241s Multiply -1 and 10.2075 241s Multiply -10.2075 and 0.11099266814183356 241s Multiply -1.132957660057766 and 0.11099266814183356 241s Multiply 1.02 and 0.8818352837078964 241s Multiply -1 and 0.5687 241s Multiply -0.5687 and 0.11099266814183356 241s Multiply -0.06312153037226075 and 0.11099266814183356 241s Multiply 1.5886 and 0.9930184579202513 241s Multiply -1 and 51.6512 241s Multiply -51.6512 and 0.11099266814183356 241s Multiply -5.732904500727474 and 0.11099266814183356 241s Multiply 0.865 and 0.5292415332474728 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 10.5109 241s Multiply -10.5109 and 0.11099266814183356 241s Multiply -1.1666328355719984 and 0.11099266814183356 241s Multiply 0.493002 and 0.8785454022227172 241s Multiply -1 and 26.1257 241s Multiply -26.1257 and 0.11099266814183356 241s Multiply -2.899761150073101 and 0.11099266814183356 241s Multiply 0.322912 and 0.7248052890535748 241s Multiply -1 and 3.14236 241s Multiply -3.14236 and 0.11099266814183356 241s Multiply -0.3487789206621721 and 0.11099266814183356 241s Multiply 0.140191 and 0.9620278265607721 241s Multiply -1 and 57.7997 241s Multiply -57.7997 and 0.11099266814183356 241s Multiply -6.415342920797538 and 0.11099266814183356 241s Multiply 0.04081 and 0.49063440175116685 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Function passed variables 0.11971570659257973 241s names in cat = {'_atom_type.atomic_mass', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_cu', '_atom_type.key', '_atom_type_scat.source', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type_scat.dispersion', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.description', '_atom_type_scat.dispersion_real', '_atom_type_scat.versus_stol_list', '_atom_type.radius_contact', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_cu', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'} 241s names in cat -> ['_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 13.2771 241s Multiply -13.2771 and 0.11971570659257973 241s Multiply -1.5894774080003404 and 0.11971570659257973 241s Multiply 3.0485 and 0.8267231443789187 241s Multiply -1 and 5.7011 241s Multiply -5.7011 and 0.11971570659257973 241s Multiply -0.6825112148549564 and 0.11971570659257973 241s Multiply 2.2868 and 0.9215416430914565 241s Multiply -1 and 0.3239 241s Multiply -0.3239 and 0.11971570659257973 241s Multiply -0.038775917365336574 and 0.11971570659257973 241s Multiply 1.5463 and 0.9953686714839597 241s Multiply -1 and 32.9089 241s Multiply -32.9089 and 0.11971570659257973 241s Multiply -3.9397122166845473 and 0.11971570659257973 241s Multiply 0.867 and 0.6239747152965283 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 20.8439 241s Multiply -20.8439 and 0.11971570659257973 241s Multiply -2.495342216645073 and 0.11971570659257973 241s Multiply 2.31 and 0.7417584286682923 241s Multiply -1 and 10.2075 241s Multiply -10.2075 and 0.11971570659257973 241s Multiply -1.2219980750437576 and 0.11971570659257973 241s Multiply 1.02 and 0.8639050923674326 241s Multiply -1 and 0.5687 241s Multiply -0.5687 and 0.11971570659257973 241s Multiply -0.06808232233920009 and 0.11971570659257973 241s Multiply 1.5886 and 0.9918826021322389 241s Multiply -1 and 51.6512 241s Multiply -51.6512 and 0.11971570659257973 241s Multiply -6.183459904354654 and 0.11971570659257973 241s Multiply 0.865 and 0.4769911834315143 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Multiply -1 and 10.5109 241s Multiply -10.5109 and 0.11971570659257973 241s Multiply -1.258319820423946 and 0.11971570659257973 241s Multiply 0.493002 and 0.8601567435315477 241s Multiply -1 and 26.1257 241s Multiply -26.1257 and 0.11971570659257973 241s Multiply -3.12765663572576 and 0.11971570659257973 241s Multiply 0.322912 and 0.6876814038335245 241s Multiply -1 and 3.14236 241s Multiply -3.14236 and 0.11971570659257973 241s Multiply -0.3761898477682588 and 0.11971570659257973 241s Multiply 0.140191 and 0.9559632257698577 241s Multiply -1 and 57.7997 241s Multiply -57.7997 and 0.11971570659257973 241s Multiply -6.919531926339131 and 0.11971570659257973 241s Multiply 0.04081 and 0.43675772011205416 241s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_k', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l'] 241s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 241s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 241s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 241s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 241s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x'] 241s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 241s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 241s Executing function for _atom_site.site_symmetry_multiplicity: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 241s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 241s Executing function for _atom_site.fract_xyz: 241s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 241s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 241s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 241s Function passed variables 0.5505 0.6374 0.1605 241s Function passed variables 0.4009 0.5162 0.229 241s Function passed variables 0.2501 0.5707 0.6014 241s Function passed variables 0.417 0.693 0.4954 241s Function passed variables 0.3145 0.6704 0.6425 241s Function passed variables 0.2789 0.7488 0.8378 241s Function passed variables 0.3417 0.8529 0.8859 241s Function passed variables 0.4445 0.8778 0.7425 241s Function passed variables 0.4797 0.7975 0.5487 241s Function passed variables 0.4549 0.6092 0.2873 241s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv'] 241s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Function passed variables [0.5505, 0.6374, 0.1605] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.operation_xyz'] 241s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 241s Aliases for _space_group_symop.r: [] 241s Executing function for _space_group_symop.r: 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 241s Aliases for _space_group_symop.seitz_matrix: [] 241s Executing function for _space_group_symop.seitz_matrix: 241s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 241s Function passed variables '+x,+y,+z' 241s Multiply 1 and 1 241s Multiply 1 and 1 241s Multiply 1 and 1 241s Function passed variables '1/2-x,1/2+y,-z' 241s Multiply 1 and 1 241s Multiply -1 and 1 241s Multiply 1 and 1 241s Multiply 1 and 1 241s Multiply -1 and 1 241s Function passed variables '-x,-y,-z' 241s Multiply -1 and 1 241s Multiply -1 and 1 241s Multiply -1 and 1 241s Function passed variables '1/2+x,1/2-y,+z' 241s Multiply 1 and 1 241s Multiply 1 and 1 241s Multiply 1 and 1 241s Multiply -1 and 1 241s Multiply 1 and 1 241s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 241s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 241s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 241s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 241s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 241s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 241s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 241s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 241s Aliases for _space_group_symop.t: [] 241s Executing function for _space_group_symop.t: 241s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s Function passed variables array([[1., 0., 0., 0.], 241s [0., 1., 0., 0.], 241s [0., 0., 1., 0.], 241s [0., 0., 0., 1.]]) 241s Function passed variables array([[-1. , 0. , 0. , 0.5], 241s [ 0. , 1. , 0. , 0.5], 241s [ 0. , 0. , -1. , 0. ], 241s [ 0. , 0. , 0. , 1. ]]) 241s Function passed variables array([[-1., 0., 0., 0.], 241s [ 0., -1., 0., 0.], 241s [ 0., 0., -1., 0.], 241s [ 0., 0., 0., 1.]]) 241s Function passed variables array([[ 1. , 0. , 0. , 0.5], 241s [ 0. , -1. , 0. , 0.5], 241s [ 0. , 0. , 1. , 0. ], 241s [ 0. , 0. , 0. , 1. ]]) 241s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 241s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 241s Aliases for _space_group.multiplicity: [] 241s Executing function for _space_group.multiplicity: 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s Set _space_group.multiplicity to derived value 4 241s Function passed variables [0.4009, 0.5162, 0.229] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.2501, 0.5707, 0.6014] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.417, 0.693, 0.4954] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.3145, 0.6704, 0.6425] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.2789, 0.7488, 0.8378] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.3417, 0.8529, 0.8859] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.4445, 0.8778, 0.7425] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.4797, 0.7975, 0.5487] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables [0.4549, 0.6092, 0.2873] 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv'] 241s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 241s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 241s Executing function for _atom_site.type_symbol: 241s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s Function passed variables 'o1' 241s Function passed variables 'o2' 241s Function passed variables 'o3' 241s Function passed variables 'c1' 241s Function passed variables 'c2' 241s Function passed variables 'c3' 241s Function passed variables 'c4' 241s Function passed variables 'c5' 241s Function passed variables 'c6' 241s Function passed variables 'c7' 241s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity'] 241s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 241s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 241s Executing function for _atom_type_scat.dispersion: 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s Function passed variables 0.047 0.032 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 241s Aliases for _reflns.apply_dispersion_to_fcalc: [] 241s **Tried pullbacks, obtained for reflns {} 241s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 241s Function passed variables 0.017 0.009 241s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 241s Function passed variables 0.0 0.0 241s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 241s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 241s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 241s Executing function for _atom_site.tensor_beta: 241s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 241s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 241s Function passed variables 'o1' 'uani' 0.035 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 241s Aliases for _atom_site_aniso.matrix_u: [] 241s Executing function for _atom_site_aniso.matrix_u: 241s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 241s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 241s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 241s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 241s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 241s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 241s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 241s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 241s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 241s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 241s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 241s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 241s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 241s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 241s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 241s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_22', '_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13'] 241s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 241s Aliases for _cell.convert_uij_to_betaij: [] 241s Executing function for _cell.convert_uij_to_betaij: 241s Multiply 1.4142 and 3.141592653589793 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 241s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 241s Executing function for _cell.reciprocal_length_a: 241s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 241s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 241s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 241s Executing function for _cell.reciprocal_length_b: 241s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 241s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 241s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 241s Executing function for _cell.reciprocal_length_c: 241s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 241s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 241s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 241s [0. , 0.08920574, 0. ], 241s [0. , 0. , 0.20327278]]) 241s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Multiply matrix([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 241s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 241s [-0.00317061, 0.01307879, -0.00277429], 241s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'o2' 'uiso' 0.033 None 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 241s Aliases for _cell.convert_uiso_to_uij: [] 241s Executing function for _cell.convert_uiso_to_uij: 241s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 241s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 241s Executing function for _cell.reciprocal_angle_beta: 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s _cell.angle_gamma: is_value False provide_value True value '90.00000' 241s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s _cell.angle_gamma: is_value False provide_value True value '90.00000' 241s Multiply 1.0 and 1.0 241s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 241s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 241s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 241s Executing function for _cell.reciprocal_angle_alpha: 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s _cell.angle_gamma: is_value False provide_value True value '90.00000' 241s Multiply -0.014539825647274367 and 6.123233995736766e-17 241s _cell.angle_alpha: is_value False provide_value True value '90.00000' 241s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 241s _cell.angle_gamma: is_value False provide_value True value '90.00000' 241s Multiply 0.9998942911478927 and 1.0 241s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 241s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 241s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 241s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 241s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 241s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 241s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 241s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 241s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 241s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'o3' 'uani' 0.043 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 241s [-0.003, 0.033, -0.007], 241s [ 0.018, -0.007, 0.064]]) 241s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 241s [-0.00118898, 0.01307879, -0.00277429], 241s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c1' 'uani' 0.029 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 241s [ 0. , 0.036, -0.004], 241s [ 0.005, -0.004, 0.023]]) 241s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 241s [ 0. , 0.01426777, -0.00158531], 241s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c2' 'uani' 0.031 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 241s [ 0.003, 0.032, -0.007], 241s [ 0.003, -0.007, 0.035]]) 241s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 241s [ 0.00118898, 0.01268246, -0.00277429], 241s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c3' 'uani' 0.04 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 241s [ 0.011, 0.041, -0.01 ], 241s [ 0.003, -0.01 , 0.035]]) 241s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 241s [ 0.0043596 , 0.0162494 , -0.00396327], 241s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c4' 'uani' 0.045 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 241s [ 0.014, 0.034, -0.01 ], 241s [-0.006, -0.01 , 0.045]]) 241s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 241s [ 0.00554858, 0.01347511, -0.00396327], 241s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c5' 'uani' 0.045 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 241s [ 0.011, 0.042, -0.01 ], 241s [-0.002, -0.01 , 0.035]]) 241s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 241s [ 0.0043596 , 0.01664573, -0.00396327], 241s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c6' 'uani' 0.038 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 241s [ 0.003, 0.026, -0.005], 241s [-0.002, -0.005, 0.044]]) 241s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 241s [ 0.00118898, 0.0103045 , -0.00198163], 241s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Function passed variables 'c7' 'uani' 0.029 None 241s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.label', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_13', '_atom_site_aniso.U_13', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11'} 241s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22'] 241s _atom_site_aniso.U_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 241s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 241s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 241s Multiply array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 241s [ 0.005, 0.028, -0.002], 241s [ 0.006, -0.002, 0.031]]) 241s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 241s [ 0.00198163, 0.01109715, -0.00079265], 241s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 241s [0. , 0.39632687, 0. ], 241s [0. , 0. , 0.90310853]]) 241s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity'] 241s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 241s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 241s Aliases for _space_group_symop.rt: [] 241s Executing function for _space_group_symop.rt: 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Function passed variables array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Function passed variables array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Function passed variables array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Function passed variables array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.r'] 241s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 241s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 241s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 241s Multiply 6.283185307179586 and 0.48150000000000004 241s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 241s Multiply 6.283185307179586 and -0.48150000000000004 241s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 241s Multiply 6.283185307179586 and -0.48150000000000004 241s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 241s Multiply 6.283185307179586 and 0.48150000000000004 241s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 241s Multiply 6.283185307179586 and 0.687 241s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 241s Multiply 6.283185307179586 and -0.687 241s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 241s Multiply 6.283185307179586 and -0.687 241s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 241s Multiply 6.283185307179586 and 0.687 241s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 241s Multiply 6.283185307179586 and 1.8042000000000002 241s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 241s Multiply 6.283185307179586 and -1.8042000000000002 241s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 241s Multiply 6.283185307179586 and -1.8042000000000002 241s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 241s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 241s Multiply 6.283185307179586 and 1.8042000000000002 241s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 241s Multiply 6.283185307179586 and 1.4862 241s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 241s Multiply 6.283185307179586 and -1.4862 241s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 241s Multiply 6.283185307179586 and -1.4862 241s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 241s Multiply 6.283185307179586 and 1.4862 241s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 241s Multiply 6.283185307179586 and 1.9274999999999998 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 241s Multiply 6.283185307179586 and -1.9274999999999998 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 241s Multiply 6.283185307179586 and -1.9274999999999998 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 241s Multiply 6.283185307179586 and 1.9274999999999998 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 241s Multiply 6.283185307179586 and 2.5134 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 241s Multiply 6.283185307179586 and -2.5134 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 241s Multiply 6.283185307179586 and -2.5134 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 241s Multiply 6.283185307179586 and 2.5134 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 241s Multiply 6.283185307179586 and 2.6577 241s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 241s Multiply 6.283185307179586 and -2.6577 241s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 241s Multiply 6.283185307179586 and -2.6577 241s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 241s Multiply 6.283185307179586 and 2.6577 241s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 241s Multiply 6.283185307179586 and 2.2275 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 241s Multiply 6.283185307179586 and -2.2275 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 241s Multiply 6.283185307179586 and -2.2275 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 241s Multiply 6.283185307179586 and 2.2275 241s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 241s Multiply 6.283185307179586 and 1.6461 241s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 241s Multiply 6.283185307179586 and -1.6461 241s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 241s Multiply 6.283185307179586 and -1.6461 241s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 241s Multiply 6.283185307179586 and 1.6461 241s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 241s Multiply 6.283185307179586 and 0.8619 241s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 241s Multiply 6.283185307179586 and -0.8619 241s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 241s Multiply 6.283185307179586 and -0.8619 241s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 241s Multiply -1 and array([0, 0, 3]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 241s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 241s Multiply 6.283185307179586 and 0.8619 241s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 241s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 241s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.matrix_U', '_atom_site.site_symmetry_multiplicity'] 241s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 241s Multiply 6.283185307179586 and 0.7978999999999999 241s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 241s Multiply 6.283185307179586 and 0.9769 241s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 241s Multiply 6.283185307179586 and -0.7978999999999999 241s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 241s Multiply 6.283185307179586 and 0.023100000000000037 241s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 241s Multiply 6.283185307179586 and 0.7452 241s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 241s Multiply 6.283185307179586 and 0.7872 241s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 241s Multiply 6.283185307179586 and -0.7452 241s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 241s Multiply 6.283185307179586 and 0.21280000000000002 241s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 241s Multiply 6.283185307179586 and 1.1721 241s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 241s Multiply 6.283185307179586 and 0.46929999999999994 241s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 241s Multiply 6.283185307179586 and -1.1721 241s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 241s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 241s Multiply 6.283185307179586 and 0.5307000000000001 241s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 241s Multiply 6.283185307179586 and 1.1884 241s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 241s Multiply 6.283185307179586 and 0.6976 241s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 241s Multiply 6.283185307179586 and -1.1884 241s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 241s Multiply 6.283185307179586 and 0.30240000000000006 241s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 241s Multiply 6.283185307179586 and 1.3129 241s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 241s Multiply 6.283185307179586 and 0.5278999999999999 241s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 241s Multiply 6.283185307179586 and -1.3129 241s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 241s Multiply 6.283185307179586 and 0.47209999999999996 241s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 241s Multiply 6.283185307179586 and 1.5866 241s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 241s Multiply 6.283185307179586 and 0.41100000000000014 241s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 241s Multiply 6.283185307179586 and -1.5866 241s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 241s Multiply 6.283185307179586 and 0.589 241s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 241s Multiply 6.283185307179586 and 1.7388 241s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 241s Multiply 6.283185307179586 and 0.46699999999999997 241s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 241s Multiply 6.283185307179586 and -1.7388 241s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 241s Multiply 6.283185307179586 and 0.533 241s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 241s Multiply 6.283185307179586 and 1.6203 241s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 241s Multiply 6.283185307179586 and 0.6353000000000001 241s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 241s Multiply 6.283185307179586 and -1.6203 241s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 241s Multiply 6.283185307179586 and 0.3647 241s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 241s Multiply 6.283185307179586 and 1.3462 241s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 241s Multiply 6.283185307179586 and 0.7487999999999999 241s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 241s Multiply 6.283185307179586 and -1.3462 241s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 241s Multiply 6.283185307179586 and 0.2512 241s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 241s Multiply 6.283185307179586 and 0.8965 241s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 241s Multiply 6.283185307179586 and 0.8219 241s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 241s Multiply 6.283185307179586 and -0.8965 241s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 241s Multiply -1 and array([0, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 241s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 241s Multiply 6.283185307179586 and 0.17810000000000004 241s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 241s _space_group.multiplicity: is_value True provide_value True value 4 241s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 241s names in cat = {'_atom_site.fract_y', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.matrix_B', '_atom_site.label_component_4', '_atom_site_aniso.B_12', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.Cartn_y', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_12', '_atom_site.refinement_flags_posn', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags_adp', '_atom_site.site_symmetry_order', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_11', '_atom_site.B_equiv_geom_mean', '_atom_site.Cartn_x_su'} 241s names in cat -> ['_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.tensor_beta', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site_aniso.U_12', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.matrix_U', '_atom_site.site_symmetry_multiplicity'] 241s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 241s Multiply 6.283185307179586 and 1.3484 241s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 241s Multiply 6.283185307179586 and 0.9264 241s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 241s Multiply 6.283185307179586 and -1.3484 241s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 241s [-0.00122291, 0.00518347, -0.00250548], 241s [ 0.00592163, -0.00250548, 0.03507102]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 241s Multiply 6.283185307179586 and 1.0736 241s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 241s Multiply 6.283185307179586 and 1.1461000000000001 241s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 241s Multiply 6.283185307179586 and 0.8863 241s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 241s Multiply 6.283185307179586 and -1.1461000000000001 241s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 241s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 241s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 241s Multiply 6.283185307179586 and 1.1137000000000001 241s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 241s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 241s Multiply 6.283185307179586 and 1.4222000000000001 241s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 241s Multiply 6.283185307179586 and 0.7192 241s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 241s Multiply 6.283185307179586 and -1.4222000000000001 241s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 241s [-0.00045859, 0.00518347, -0.00250548], 241s [ 0.00626996, -0.00250548, 0.05219872]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 241s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 241s Multiply 6.283185307179586 and 1.2808000000000002 241s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 241s Multiply 6.283185307179586 and 1.6054 241s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 241s Multiply 6.283185307179586 and 0.7806 241s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 241s Multiply 6.283185307179586 and -1.6054 241s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 241s [ 0. , 0.0056547 , -0.0014317 ], 241s [ 0.00174166, -0.0014317 , 0.01875892]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 241s Multiply 6.283185307179586 and 1.2194 241s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 241s Multiply 6.283185307179586 and 1.6274 241s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 241s Multiply 6.283185307179586 and 0.7133999999999999 241s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 241s Multiply 6.283185307179586 and -1.6274 241s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 241s [ 0.00045859, 0.0050264 , -0.00250548], 241s [ 0.00104499, -0.00250548, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 241s Multiply 6.283185307179586 and 1.2866 241s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 241s Multiply 6.283185307179586 and 1.8655 241s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 241s Multiply 6.283185307179586 and 0.6321000000000002 241s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 241s Multiply 6.283185307179586 and -1.8655 241s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 241s [ 0.00168151, 0.00644007, -0.00357926], 241s [ 0.00104499, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 241s Multiply 6.283185307179586 and 1.3679 241s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 241s Multiply 6.283185307179586 and 2.0805 241s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 241s Multiply 6.283185307179586 and 0.6253000000000001 241s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 241s Multiply 6.283185307179586 and -2.0805 241s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 241s [ 0.0021401 , 0.00534055, -0.00357926], 241s [-0.00208999, -0.00357926, 0.03670223]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 241s Multiply 6.283185307179586 and 1.3747 241s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 241s Multiply 6.283185307179586 and 2.0648 241s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 241s Multiply 6.283185307179586 and 0.6908 241s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 241s Multiply 6.283185307179586 and -2.0648 241s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 241s [ 0.00168151, 0.00659715, -0.00357926], 241s [-0.00069666, -0.00357926, 0.02854618]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 241s Multiply 6.283185307179586 and 1.3092000000000001 241s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 241s Multiply 6.283185307179586 and 1.8259 241s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 241s Multiply 6.283185307179586 and 0.7690999999999999 241s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 241s Multiply 6.283185307179586 and -1.8259 241s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 241s [ 0.00045859, 0.00408395, -0.00178963], 241s [-0.00069666, -0.00178963, 0.03588662]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 241s Multiply 6.283185307179586 and 1.2309 241s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 241s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 241s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 241s Multiply 4.0 and 1.0 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 241s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 241s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 241s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 241s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 241s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 241s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 241s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 241s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 241s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 241s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 241s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 241s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 241s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 241s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 241s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 241s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 241s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 241s names in cat = {'_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R'} 241s names in cat -> ['_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.R'] 241s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) 241s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[1., 0., 0.], 241s [0., 1., 0.], 241s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 241s Multiply 6.283185307179586 and 1.3514 241s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., 1., 0.], 241s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 241s Multiply 6.283185307179586 and 0.8669999999999999 241s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) 241s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 241s Multiply array([[-1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 241s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 241s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 241s Multiply 6.283185307179586 and -1.3514 241s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 241s Multiply -1 and array([1, 1, 1]) 241s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 241s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 241s [ 0.00076432, 0.0043981 , -0.00071585], 241s [ 0.00208999, -0.00071585, 0.02528376]]) 241s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 241s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 241s [ 0., -1., 0.], 241s [ 0., 0., 1.]]) 241s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 241s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 243s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]x 243s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 243s Multiply array([[ 1., 0., 0.], 243s [ 0., -1., 0.], 243s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 243s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 243s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 243s Multiply 6.283185307179586 and 1.133 243s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 243s _space_group.multiplicity: is_value True provide_value True value 4 243s Adding _refln.f_complex, found pre-existing names: ['_refln.index_k', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.form_factor_table', '_refln.index_l'] 243s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 243s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 243s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} 243s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 243s Function passed variables (-24.483011935688957-0.14531513873147306j) 243s Function passed variables (-32.10013070476692-0.022105624142555236j) 243s Function passed variables (6.968572973478574+0.03567944175180271j) 243s Adding _refln.f_calc, found pre-existing names: ['_refln.index_k', '_refln.sin_theta_over_lambda', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.index_l'] 243s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 243s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 243s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 243s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 243s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 243s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 243s CIF_CORE3.0.06 is a DDLm dictionary 243s Import mode All applied to following frames 244s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 244s TEMPL_ATTR1.4.08 is a DDLm dictionary 244s Import mode All applied to following frames 244s [] 244s Loopable cats:[] 244s Expansion list:{} 244s Expansion cat/obj values: {} 244s Keys for categories{} 244s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 244s COM_VAL1.4.05 is a DDLm dictionary 244s Import mode All applied to following frames 244s [] 244s Loopable cats:[] 244s Expansion list:{} 244s Expansion cat/obj values: {} 244s Keys for categories{} 244s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 244s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 244s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 244s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 244s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 244s Doing full dictionary initialisation 244s Target id: _exptl_crystal_face.hkl 244s Found explicit loop category alias: f for exptl_crystal_face 244s Target id: _geom_bond.distance 244s Found explicit loop category alias: b for geom_bond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _refln.sin_theta_over_lambda 244s Found explicit loop category alias: r for refln 244s Target id: _cell.orthogonal_matrix 244s Found explicit loop category alias: c for cell 244s Target id: _geom_hbond.angle_dha 244s Found explicit loop category alias: a for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _atom_type_scat.dispersion_imag 244s Found explicit loop category alias: q for atom_type_scat 244s Target id: _refine_diff.density_min 244s Target id: geom_bond 244s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 244s dmin = ciffile['_geom.bond_distance_min'] 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for i in __loop_range1: 244s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range2 = range(len(ciffile[__pycitems[0]])) 244s for j in __loop_range2: 244s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 244s continue 244s 244s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 244s 244s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 244s continue 244s 244s 244s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 244s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 244s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 244s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 244s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 244s 244s 244s 244s 244s 244s 244s Target id: _cell.reciprocal_angle_alpha 244s Found explicit loop category alias: c for cell 244s Target id: _atom_sites_cartn_transform.mat_23 244s Target id: _cell.metric_tensor 244s Found explicit loop category alias: c for cell 244s Target id: _refln.hkl 244s Found explicit loop category alias: r for refln 244s Target id: _refln.a_meas 244s Target id: _refine_ls.f_calc_precision 244s Target id: _geom_hbond.distance_da 244s Found explicit loop category alias: g for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _exptl_crystal.colour 244s Target id: _reflns.limit_min 244s Found explicit loop category alias: t for reflns 244s Target id: _atom_sites_cartn_transform.mat_31 244s Target id: _cell.reciprocal_orthogonal_matrix 244s Target id: _atom_sites_cartn_transform.matrix 244s Target id: _cell_measurement_refln.hkl 244s Found explicit loop category alias: c for cell_measurement_refln 244s Target id: _cell.reciprocal_metric_tensor 244s Found explicit loop category alias: c for cell 244s Target id: _display_colour.rgb 244s Found explicit loop category alias: c for display_colour 244s Target id: _refln.intensity_calc 244s Target id: _refln.b_meas 244s Target id: _space_group.crystal_system 244s Target id: _atom_site_aniso.matrix_u 244s Found explicit loop category alias: a for atom_site_aniso 244s Target id: _refine_diff.density_rms 244s Target id: _diffrn_orient_matrix.ubij 244s Found explicit loop category alias: o for diffrn_orient_matrix 244s Target id: _refln.f_squared_meas_su 244s Target id: _model_site.radius_bond 244s Found explicit loop category alias: m for model_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s Target id: _atom_sites_fract_transform.vector 244s Found explicit loop category alias: t for atom_sites_fract_transform 244s Target id: _atom_sites_cartn_transform.vector 244s Target id: _atom_sites_cartn_transform.mat_33 244s Target id: geom_torsion 244s Syntax error at position 1410, line 56209 token =, value = 244s Surrounding text: .atom_site_label_1 = m1.label 244s .atom_site_label_2 *= m2.label 244s .atom_site_label_3 = m3.label 244s 244s Syntax error in method for geom_torsion; leaving as is 244s ("", 'SyntaxError()') 244s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 244s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 244s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 244s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 244s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 244s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 244s tok = call_errorfunc(self.errorfunc, errtoken, self) 244s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 244s r = errorfunc(token) 244s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 244s raise SyntaxError 244s None 244s Target id: _refln.a_calc 244s Target id: _atom_site.cartn_xyz 244s Found explicit loop category alias: a for atom_site 244s Target id: _cell.reciprocal_length_c 244s Target id: _refln.f_squared_meas 244s Target id: _cell.vector_a 244s Target id: _cell.convert_uiso_to_uij 244s Found explicit loop category alias: c for cell 244s Target id: _space_group_symop.seitz_matrix 244s Target id: _atom_site_aniso.matrix_b 244s Found explicit loop category alias: a for atom_site_aniso 244s Target id: _geom_hbond.distance_ha 244s Found explicit loop category alias: g for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _model_site.radius_contact 244s Found explicit loop category alias: m for model_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s Target id: atom_type 244s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 244s typelist = list() 244s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_atom_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 244s if type not in typelist: 244s typelist = drel_runtime.aug_append(typelist,type) 244s 244s 244s 244s for type in copy(typelist): 244s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 244s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 244s 244s 244s 244s Target id: geom_contact 244s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 244s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 244s 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range2 = range(len(ciffile[__pycitems[0]])) 244s for __pi2 in __loop_range2: 244s if ciffile["_model_site.symop"][__pi2]!='1_555': 244s continue 244s 244s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 244s 244s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 244s 244s label = ciffile["_model_site.label"][__pi2] 244s 244s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_space_group_symop.id'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range3 = range(len(ciffile[__pycitems[0]])) 244s for ns in __loop_range3: 244s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 244s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 244s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 244s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 244s tran = list( StarList([i,j,k])) 244s bxyz = drel_runtime.drel_add(axyz,tran) 244s 244s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 244s 244s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 244s 244s if dradc: 244s continue 244s 244s 244s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 244s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 244s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 244s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 244s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 244s 244s 244s 244s 244s 244s 244s 244s 244s 244s 244s 244s 244s Target id: _atom_type.radius_contact 244s Target id: _atom_sites_cartn_transform.mat_22 244s Target id: _space_group_symop.rt 244s Target id: _space_group_symop.id 244s Target id: _refln.f_meas 244s Target id: _cell.reciprocal_angle_gamma 244s Found explicit loop category alias: c for cell 244s Target id: geom_angle 244s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 244s dmin = ciffile['_geom.bond_distance_min'] 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for i in __loop_range1: 244s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range2 = range(len(ciffile[__pycitems[0]])) 244s for j in __loop_range2: 244s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 244s continue 244s 244s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 244s 244s d1 = numpy.linalg.norm( v1) 244s 244s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 244s continue 244s 244s 244s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 244s 244s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range3 = range(len(ciffile[__pycitems[0]])) 244s __loop_range3 = [a for a in __loop_range3 if a > j] 244s for k in __loop_range3: 244s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 244s continue 244s 244s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 244s 244s d2 = numpy.linalg.norm( v2) 244s 244s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 244s continue 244s 244s 244s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 244s 244s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 244s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 244s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 244s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 244s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 244s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 244s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 244s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 244s 244s 244s 244s 244s 244s 244s 244s 244s Target id: _atom_sites_fract_transform.matrix 244s Found explicit loop category alias: a for atom_sites_fract_transform 244s Target id: _diffrn_refln.hkl 244s Found explicit loop category alias: a for diffrn_refln 244s Target id: _atom_sites_cartn_transform.mat_32 244s Target id: _cell.reciprocal_length_a 244s Target id: _exptl_crystal.f_000 244s Target id: _diffrn_reflns.limit_max 244s Found explicit loop category alias: t for diffrn_reflns 244s Target id: _geom_angle.value 244s Found explicit loop category alias: a for geom_angle 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _diffrn_orient_refln.hkl 244s Found explicit loop category alias: a for diffrn_orient_refln 244s Target id: _cell.atomic_mass 244s Target id: _refln.f_complex 244s Found explicit loop category alias: r for refln 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type_scat 244s Target id: _refln.d_spacing 244s Target id: _diffrn_reflns.limit_min 244s Found explicit loop category alias: t for diffrn_reflns 244s Target id: _atom_site.type_symbol 244s Target id: _refln.form_factor_table 244s Found explicit loop category alias: r for refln 244s Target id: _atom_sites_cartn_transform.mat_11 244s Target id: _refine_ls.r_factor_all 244s Target id: _refln.phase_calc 244s Target id: _cell.vector_c 244s Target id: _atom_type.key 244s Target id: _model_site.adp_eigen_system 244s Target id: _geom_contact.distance 244s Found explicit loop category alias: c for geom_contact 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _cell.reciprocal_vector_b 244s Found explicit loop category alias: c for cell 244s Target id: _reflns.limit_max 244s Found explicit loop category alias: t for reflns 244s Target id: _refine_diff.density_max 244s Target id: _refln.b_calc 244s Target id: _atom_sites_cartn_transform.mat_12 244s Target id: _diffrn_standard_refln.hkl 244s Found explicit loop category alias: d for diffrn_standard_refln 244s Target id: _atom_type.number_in_cell 244s Found explicit loop category alias: t for atom_type 244s Target id: _space_group_symop.t 244s Target id: _space_group.multiplicity 244s Target id: _cell.reciprocal_vector_c 244s Found explicit loop category alias: c for cell 244s Target id: _model_site.cartn_xyz 244s Found explicit loop category alias: m for model_site 244s Target id: _refln.f_calc 244s Target id: _exptl_crystal.density_diffrn 244s Target id: _geom_hbond.distance_dh 244s Found explicit loop category alias: g for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _atom_sites_cartn_transform.mat_21 244s Target id: model_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 244s atomlist = list() 244s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_atom_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 244s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 244s 244s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 244s 244s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 244s 244s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 244s 244s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 244s 244s 244s molelist = list() 244s dmin = ciffile['_geom.bond_distance_min'] 244s m = 0 244s n = 0 244s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 244s if m1!=0: 244s continue 244s 244s m = drel_runtime.aug_add(m,1) 244s 244s n = drel_runtime.aug_add(n,1) 244s 244s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 244s 244s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 244s 244s while True: 244s connect = "no" 244s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 244s if m2!=m: 244s continue 244s 244s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 244s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 244s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_space_group_symop.id'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range2 = range(len(ciffile[__pycitems[0]])) 244s for ns in __loop_range2: 244s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 244s bxyz,tran = Closest( axyz,a2,ciffile) 244s 244s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 244s 244s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 244s 244s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 244s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 244s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 244s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 244s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 244s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 244s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 244s def Closest (v,w,ciffile): 244s d = numpy.subtract(v,w) 244s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 244s 244s Closest = list( [drel_runtime.drel_add(v,t),t]) 244s 244s 244s return Closest 244s 244s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 244s def AtomType (s,ciffile): 244s m = len( s) 244s n = 1 244s 244s if m>1 and s[1] not in '0123456789': 244s n = 2 244s 244s 244s if m>2 and s[2] in '+-': 244s n = 3 244s 244s 244s if m>3 and s[3] in '+-': 244s n = 4 244s 244s 244s AtomType = s[0:n] 244s 244s 244s return AtomType 244s 244s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 244s def SymKey (s,ciffile): 244s if s=='.': 244s n = 1 244s 244s else: 244s n = int( s[0]) 244s 244s SymKey = n 244s 244s 244s return SymKey 244s 244s Set sub_subject to space_group_symop 244s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 244s def SymEquiv (c,x,ciffile): 244s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 244s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 244s 244s 244s return SymEquiv 244s 244s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 244s def SymLat (s,ciffile): 244s if s[0]==' ': 244s v = StarList([5,5,5]) 244s 244s else: 244s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 244s 244s SymLat = numpy.subtract(v,5) 244s 244s 244s return SymLat 244s 244s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 244s def SeitzFromJones (j,ciffile): 244s joneschrs = "123456xyz/,+- " 244s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 244s 244s axis = 0 244s 244s sign = 1 244s 244s inum = 0 244s 244s for i in range(0,numpy.subtract(len( j),1)+1,1): 244s c = j[i] 244s if c not in joneschrs: 244s print( 'illegal char in symmetry xyz') 244s 244s 244s if c==' ': 244s continue 244s 244s 244s if c==',': 244s axis = drel_runtime.aug_add(axis,1) 244s inum = 0 244s 244s sign = 1 244s 244s 244s elif c=='+': 244s sign = drel_runtime.drel_dot(+1,1) 244s 244s elif c=='-': 244s sign = drel_runtime.drel_dot(-1,1) 244s 244s elif c=='x': 244s s[axis,0] = sign 244s 244s elif c=='y': 244s s[axis,1] = sign 244s 244s elif c=='z': 244s s[axis,2] = sign 244s 244s else: 244s if inum==0: 244s m = int( c) 244s 244s if inum==1 and c!='/': 244s print( 'illegal num in symmetry xyz') 244s 244s 244s if inum==2: 244s n = int( c) 244s if n==5: 244s print( 'illegal translation in symmetry xyz') 244s 244s 244s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 244s 244s sign = 1 244s 244s 244s 244s inum = drel_runtime.aug_add(inum,1) 244s 244s 244s 244s 244s 244s SeitzFromJones = s 244s 244s 244s return SeitzFromJones 246s . 246s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 246s def Symop (n,t,ciffile): 246s d = drel_runtime.drel_add(t,5) 246s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 246s 246s 246s return Symop 246s 246s CIF_CORE3.0.06 is a DDLm dictionary 246s Import mode All applied to following frames 246s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 246s TEMPL_ATTR1.4.08 is a DDLm dictionary 246s Import mode All applied to following frames 246s [] 246s Loopable cats:[] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{} 246s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 246s COM_VAL1.4.05 is a DDLm dictionary 246s Import mode All applied to following frames 246s [] 246s Loopable cats:[] 246s Expansion list:{} 246s Expansion cat/obj values: {} 246s Keys for categories{} 246s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 246s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 246s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 246s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 246s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 246s Doing full dictionary initialisation 246s Target id: _exptl_crystal_face.hkl 246s Found explicit loop category alias: f for exptl_crystal_face 246s Target id: _geom_bond.distance 246s Found explicit loop category alias: b for geom_bond 246s Found category used as item tag: subscribing 246s Set sub_subject to atom_site 246s Target id: _refln.sin_theta_over_lambda 246s Found explicit loop category alias: r for refln 246s Target id: _cell.orthogonal_matrix 246s Found explicit loop category alias: c for cell 246s Target id: _geom_hbond.angle_dha 246s Found explicit loop category alias: a for geom_hbond 246s Found category used as item tag: subscribing 246s Set sub_subject to atom_site 246s Target id: _atom_type_scat.dispersion_imag 246s Found explicit loop category alias: q for atom_type_scat 246s Target id: _refine_diff.density_min 246s Target id: geom_bond 246s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 246s dmin = ciffile['_geom.bond_distance_min'] 246s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 246s print('names in cat = %s' % repr(__pyallitems)) 246s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 246s print('names in cat -> %s' % repr(__pycitems)) 246s if len(__pycitems)==0: 246s __pydummy = ciffile['_model_site.label'] 246s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 246s print('After category creation, names in cat ->' + repr(__pycitems)) 246s 246s __loop_range1 = range(len(ciffile[__pycitems[0]])) 246s for i in __loop_range1: 246s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 246s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 246s print('names in cat = %s' % repr(__pyallitems)) 246s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 246s print('names in cat -> %s' % repr(__pycitems)) 246s if len(__pycitems)==0: 246s __pydummy = ciffile['_model_site.label'] 246s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 246s print('After category creation, names in cat ->' + repr(__pycitems)) 246s 246s __loop_range2 = range(len(ciffile[__pycitems[0]])) 246s for j in __loop_range2: 246s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 246s continue 246s 246s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 246s 246s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 246s continue 246s 246s 246s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 246s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 246s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 246s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 246s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 246s 246s 246s 246s 246s 246s 246s Target id: _cell.reciprocal_angle_alpha 246s Found explicit loop category alias: c for cell 246s Target id: _atom_sites_cartn_transform.mat_23 246s Target id: _cell.metric_tensor 246s Found explicit loop category alias: c for cell 246s Target id: _refln.hkl 246s Found explicit loop category alias: r for refln 246s Target id: _refln.a_meas 246s Target id: _refine_ls.f_calc_precision 246s Target id: _geom_hbond.distance_da 246s Found explicit loop category alias: g for geom_hbond 246s Found category used as item tag: subscribing 246s Set sub_subject to atom_site 246s Found category used as item tag: subscribing 246s Set sub_subject to atom_site 246s Target id: _exptl_crystal.colour 246s Target id: _reflns.limit_min 246s Found explicit loop category alias: t for reflns 246s Target id: _atom_sites_cartn_transform.mat_31 246s Target id: _cell.reciprocal_orthogonal_matrix 246s Target id: _atom_sites_cartn_transform.matrix 246s Target id: _cell_measurement_refln.hkl 246s Found explicit loop category alias: c for cell_measurement_refln 246s Target id: _cell.reciprocal_metric_tensor 246s Found explicit loop category alias: c for cell 247s Target id: _display_colour.rgb 247s Found explicit loop category alias: c for display_colour 247s Target id: _refln.intensity_calc 247s Target id: _refln.b_meas 247s Target id: _space_group.crystal_system 247s Target id: _atom_site_aniso.matrix_u 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _refine_diff.density_rms 247s Target id: _diffrn_orient_matrix.ubij 247s Found explicit loop category alias: o for diffrn_orient_matrix 247s Target id: _refln.f_squared_meas_su 247s Target id: _model_site.radius_bond 247s Found explicit loop category alias: m for model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s Target id: _atom_sites_fract_transform.vector 247s Found explicit loop category alias: t for atom_sites_fract_transform 247s Target id: _atom_sites_cartn_transform.vector 247s Target id: _atom_sites_cartn_transform.mat_33 247s Target id: geom_torsion 247s Syntax error at position 1410, line 62263 token =, value = 247s Surrounding text: .atom_site_label_1 = m1.label 247s .atom_site_label_2 *= m2.label 247s .atom_site_label_3 = m3.label 247s 247s Syntax error in method for geom_torsion; leaving as is 247s ("", 'SyntaxError()') 247s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 247s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 247s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 247s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 247s tok = call_errorfunc(self.errorfunc, errtoken, self) 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 247s r = errorfunc(token) 247s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 247s raise SyntaxError 247s None 247s Target id: _refln.a_calc 247s Target id: _atom_site.cartn_xyz 247s Found explicit loop category alias: a for atom_site 247s Target id: _cell.reciprocal_length_c 247s Target id: _refln.f_squared_meas 247s Target id: _cell.vector_a 247s Target id: _cell.convert_uiso_to_uij 247s Found explicit loop category alias: c for cell 247s Target id: _space_group_symop.seitz_matrix 247s Target id: _atom_site_aniso.matrix_b 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _geom_hbond.distance_ha 247s Found explicit loop category alias: g for geom_hbond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _model_site.radius_contact 247s Found explicit loop category alias: m for model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s Target id: atom_type 247s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 247s typelist = list() 247s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_atom_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for __pi1 in __loop_range1: 247s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 247s if type not in typelist: 247s typelist = drel_runtime.aug_append(typelist,type) 247s 247s 247s 247s for type in copy(typelist): 247s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 247s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 247s 247s 247s 247s Target id: geom_contact 247s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 247s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for __pi1 in __loop_range1: 247s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 247s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 247s 247s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for __pi2 in __loop_range2: 247s if ciffile["_model_site.symop"][__pi2]!='1_555': 247s continue 247s 247s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 247s 247s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 247s 247s label = ciffile["_model_site.label"][__pi2] 247s 247s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_space_group_symop.id'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range3 = range(len(ciffile[__pycitems[0]])) 247s for ns in __loop_range3: 247s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 247s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 247s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 247s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 247s tran = list( StarList([i,j,k])) 247s bxyz = drel_runtime.drel_add(axyz,tran) 247s 247s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 247s 247s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 247s 247s if dradc: 247s continue 247s 247s 247s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 247s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 247s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 247s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 247s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s Target id: _atom_type.radius_contact 247s Target id: _atom_sites_cartn_transform.mat_22 247s Target id: _space_group_symop.rt 247s Target id: _space_group_symop.id 247s Target id: _refln.f_meas 247s Target id: _cell.reciprocal_angle_gamma 247s Found explicit loop category alias: c for cell 247s Target id: geom_angle 247s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 247s dmin = ciffile['_geom.bond_distance_min'] 247s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for i in __loop_range1: 247s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 247s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for j in __loop_range2: 247s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 247s continue 247s 247s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 247s 247s d1 = numpy.linalg.norm( v1) 247s 247s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 247s continue 247s 247s 247s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 247s 247s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range3 = range(len(ciffile[__pycitems[0]])) 247s __loop_range3 = [a for a in __loop_range3 if a > j] 247s for k in __loop_range3: 247s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 247s continue 247s 247s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 247s 247s d2 = numpy.linalg.norm( v2) 247s 247s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 247s continue 247s 247s 247s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 247s 247s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 247s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 247s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 247s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 247s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 247s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 247s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 247s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 247s 247s 247s 247s 247s 247s 247s 247s 247s Target id: _atom_sites_fract_transform.matrix 247s Found explicit loop category alias: a for atom_sites_fract_transform 247s Target id: _diffrn_refln.hkl 247s Found explicit loop category alias: a for diffrn_refln 247s Target id: _atom_sites_cartn_transform.mat_32 247s Target id: _cell.reciprocal_length_a 247s Target id: _exptl_crystal.f_000 247s Target id: _diffrn_reflns.limit_max 247s Found explicit loop category alias: t for diffrn_reflns 247s Target id: _geom_angle.value 247s Found explicit loop category alias: a for geom_angle 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _diffrn_orient_refln.hkl 247s Found explicit loop category alias: a for diffrn_orient_refln 247s Target id: _cell.atomic_mass 247s Target id: _refln.f_complex 247s Found explicit loop category alias: r for refln 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type_scat 247s Target id: _refln.d_spacing 247s Target id: _diffrn_reflns.limit_min 247s Found explicit loop category alias: t for diffrn_reflns 247s Target id: _atom_site.type_symbol 247s Target id: _refln.form_factor_table 247s Found explicit loop category alias: r for refln 247s Target id: _atom_sites_cartn_transform.mat_11 247s Target id: _refine_ls.r_factor_all 247s Target id: _refln.phase_calc 247s Target id: _cell.vector_c 247s Target id: _atom_type.key 247s Target id: _model_site.adp_eigen_system 247s Target id: _geom_contact.distance 247s Found explicit loop category alias: c for geom_contact 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _cell.reciprocal_vector_b 247s Found explicit loop category alias: c for cell 247s Target id: _reflns.limit_max 247s Found explicit loop category alias: t for reflns 247s Target id: _refine_diff.density_max 247s Target id: _refln.b_calc 247s Target id: _atom_sites_cartn_transform.mat_12 247s Target id: _diffrn_standard_refln.hkl 247s Found explicit loop category alias: d for diffrn_standard_refln 247s Target id: _atom_type.number_in_cell 247s Found explicit loop category alias: t for atom_type 247s Target id: _space_group_symop.t 247s Target id: _space_group.multiplicity 247s Target id: _cell.reciprocal_vector_c 247s Found explicit loop category alias: c for cell 247s Target id: _model_site.cartn_xyz 247s Found explicit loop category alias: m for model_site 247s Target id: _refln.f_calc 247s Target id: _exptl_crystal.density_diffrn 247s Target id: _geom_hbond.distance_dh 247s Found explicit loop category alias: g for geom_hbond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _atom_sites_cartn_transform.mat_21 247s Target id: model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 247s atomlist = list() 247s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_atom_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for __pi1 in __loop_range1: 247s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 247s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 247s 247s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 247s 247s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 247s 247s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 247s 247s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 247s 247s 247s molelist = list() 247s dmin = ciffile['_geom.bond_distance_min'] 247s m = 0 247s n = 0 247s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 247s if m1!=0: 247s continue 247s 247s m = drel_runtime.aug_add(m,1) 247s 247s n = drel_runtime.aug_add(n,1) 247s 247s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 247s 247s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 247s 247s while True: 247s connect = "no" 247s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 247s if m2!=m: 247s continue 247s 247s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 247s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 247s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_space_group_symop.id'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for ns in __loop_range2: 247s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 247s bxyz,tran = Closest( axyz,a2,ciffile) 247s 247s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 247s 247s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 247s 247s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 247s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 247s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 247s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 247s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 247s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 247s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 247s def Closest (v,w,ciffile): 247s d = numpy.subtract(v,w) 247s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 247s 247s Closest = list( [drel_runtime.drel_add(v,t),t]) 247s 247s 247s return Closest 247s 247s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 247s def AtomType (s,ciffile): 247s m = len( s) 247s n = 1 247s 247s if m>1 and s[1] not in '0123456789': 247s n = 2 247s 247s 247s if m>2 and s[2] in '+-': 247s n = 3 247s 247s 247s if m>3 and s[3] in '+-': 247s n = 4 247s 247s 247s AtomType = s[0:n] 247s 247s 247s return AtomType 247s 247s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 247s def SymKey (s,ciffile): 247s if s=='.': 247s n = 1 247s 247s else: 247s n = int( s[0]) 247s 247s SymKey = n 247s 247s 247s return SymKey 247s 247s Set sub_subject to space_group_symop 247s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 247s def SymEquiv (c,x,ciffile): 247s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 247s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 247s 247s 247s return SymEquiv 247s 247s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 247s def SymLat (s,ciffile): 247s if s[0]==' ': 247s v = StarList([5,5,5]) 247s 247s else: 247s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 247s 247s SymLat = numpy.subtract(v,5) 247s 247s 247s return SymLat 247s 247s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 247s def SeitzFromJones (j,ciffile): 247s joneschrs = "123456xyz/,+- " 247s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 247s 247s axis = 0 247s 247s sign = 1 247s 247s inum = 0 247s 247s for i in range(0,numpy.subtract(len( j),1)+1,1): 247s c = j[i] 247s if c not in joneschrs: 247s print( 'illegal char in symmetry xyz') 247s 247s 247s if c==' ': 247s continue 247s 247s 247s if c==',': 247s axis = drel_runtime.aug_add(axis,1) 247s inum = 0 247s 247s sign = 1 247s 247s 247s elif c=='+': 247s sign = drel_runtime.drel_dot(+1,1) 247s 247s elif c=='-': 247s sign = drel_runtime.drel_dot(-1,1) 247s 247s elif c=='x': 247s s[axis,0] = sign 247s 247s elif c=='y': 247s s[axis,1] = sign 247s 247s elif c=='z': 247s s[axis,2] = sign 247s 247s else: 247s if inum==0: 247s m = int( c) 247s 247s if inum==1 and c!='/': 247s print( 'illegal num in symmetry xyz') 247s 247s 247s if inum==2: 247s n = int( c) 247s if n==5: 247s print( 'illegal translation in symmetry xyz') 247s 247s 247s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 247s 247s sign = 1 247s 247s 247s 247s inum = drel_runtime.aug_add(inum,1) 247s 247s 247s 247s 247s 247s SeitzFromJones = s 247s 247s 247s return SeitzFromJones 249s . 249s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 249s def Symop (n,t,ciffile): 249s d = drel_runtime.drel_add(t,5) 249s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 249s 249s 249s return Symop 249s 249s CIF_CORE3.0.06 is a DDLm dictionary 249s Import mode All applied to following frames 249s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 249s TEMPL_ATTR1.4.08 is a DDLm dictionary 249s Import mode All applied to following frames 249s [] 249s Loopable cats:[] 249s Expansion list:{} 249s Expansion cat/obj values: {} 249s Keys for categories{} 249s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 249s COM_VAL1.4.05 is a DDLm dictionary 249s Import mode All applied to following frames 249s [] 249s Loopable cats:[] 249s Expansion list:{} 249s Expansion cat/obj values: {} 249s Keys for categories{} 249s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 249s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 249s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 249s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 249s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 249s Doing full dictionary initialisation 249s Target id: _exptl_crystal_face.hkl 249s Found explicit loop category alias: f for exptl_crystal_face 249s Target id: _geom_bond.distance 249s Found explicit loop category alias: b for geom_bond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _refln.sin_theta_over_lambda 249s Found explicit loop category alias: r for refln 249s Target id: _cell.orthogonal_matrix 249s Found explicit loop category alias: c for cell 249s Target id: _geom_hbond.angle_dha 249s Found explicit loop category alias: a for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _atom_type_scat.dispersion_imag 249s Found explicit loop category alias: q for atom_type_scat 249s Target id: _refine_diff.density_min 249s Target id: geom_bond 249s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 249s dmin = ciffile['_geom.bond_distance_min'] 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for i in __loop_range1: 249s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for j in __loop_range2: 249s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 249s continue 249s 249s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 249s 249s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 249s continue 249s 249s 249s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 249s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 249s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 249s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 249s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 249s 249s 249s 249s 249s 249s 249s Target id: _cell.reciprocal_angle_alpha 249s Found explicit loop category alias: c for cell 249s Target id: _atom_sites_cartn_transform.mat_23 249s Target id: _cell.metric_tensor 249s Found explicit loop category alias: c for cell 249s Target id: _refln.hkl 249s Found explicit loop category alias: r for refln 249s Target id: _refln.a_meas 249s Target id: _refine_ls.f_calc_precision 249s Target id: _geom_hbond.distance_da 249s Found explicit loop category alias: g for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _exptl_crystal.colour 249s Target id: _reflns.limit_min 249s Found explicit loop category alias: t for reflns 249s Target id: _atom_sites_cartn_transform.mat_31 249s Target id: _cell.reciprocal_orthogonal_matrix 249s Target id: _atom_sites_cartn_transform.matrix 249s Target id: _cell_measurement_refln.hkl 249s Found explicit loop category alias: c for cell_measurement_refln 249s Target id: _cell.reciprocal_metric_tensor 249s Found explicit loop category alias: c for cell 249s Target id: _display_colour.rgb 249s Found explicit loop category alias: c for display_colour 249s Target id: _refln.intensity_calc 249s Target id: _refln.b_meas 249s Target id: _space_group.crystal_system 249s Target id: _atom_site_aniso.matrix_u 249s Found explicit loop category alias: a for atom_site_aniso 249s Target id: _refine_diff.density_rms 249s Target id: _diffrn_orient_matrix.ubij 249s Found explicit loop category alias: o for diffrn_orient_matrix 249s Target id: _refln.f_squared_meas_su 249s Target id: _model_site.radius_bond 249s Found explicit loop category alias: m for model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s Target id: _atom_sites_fract_transform.vector 249s Found explicit loop category alias: t for atom_sites_fract_transform 249s Target id: _atom_sites_cartn_transform.vector 249s Target id: _atom_sites_cartn_transform.mat_33 249s Target id: geom_torsion 249s Syntax error at position 1410, line 68317 token =, value = 249s Surrounding text: .atom_site_label_1 = m1.label 249s .atom_site_label_2 *= m2.label 249s .atom_site_label_3 = m3.label 249s 249s Syntax error in method for geom_torsion; leaving as is 249s ("", 'SyntaxError()') 249s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 249s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 249s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 249s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 249s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 249s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 249s tok = call_errorfunc(self.errorfunc, errtoken, self) 249s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 249s r = errorfunc(token) 249s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 249s raise SyntaxError 249s None 249s Target id: _refln.a_calc 249s Target id: _atom_site.cartn_xyz 249s Found explicit loop category alias: a for atom_site 249s Target id: _cell.reciprocal_length_c 249s Target id: _refln.f_squared_meas 249s Target id: _cell.vector_a 249s Target id: _cell.convert_uiso_to_uij 249s Found explicit loop category alias: c for cell 249s Target id: _space_group_symop.seitz_matrix 249s Target id: _atom_site_aniso.matrix_b 249s Found explicit loop category alias: a for atom_site_aniso 249s Target id: _geom_hbond.distance_ha 249s Found explicit loop category alias: g for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _model_site.radius_contact 249s Found explicit loop category alias: m for model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s Target id: atom_type 249s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 249s typelist = list() 249s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_atom_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 249s if type not in typelist: 249s typelist = drel_runtime.aug_append(typelist,type) 249s 249s 249s 249s for type in copy(typelist): 249s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 249s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 249s 249s 249s 249s Target id: geom_contact 249s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 249s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 249s 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for __pi2 in __loop_range2: 249s if ciffile["_model_site.symop"][__pi2]!='1_555': 249s continue 249s 249s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 249s 249s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 249s 249s label = ciffile["_model_site.label"][__pi2] 249s 249s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_space_group_symop.id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range3 = range(len(ciffile[__pycitems[0]])) 249s for ns in __loop_range3: 249s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 249s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 249s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 249s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 249s tran = list( StarList([i,j,k])) 249s bxyz = drel_runtime.drel_add(axyz,tran) 249s 249s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 249s 249s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 249s 249s if dradc: 249s continue 249s 249s 249s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 249s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 249s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 249s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 249s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s Target id: _atom_type.radius_contact 249s Target id: _atom_sites_cartn_transform.mat_22 249s Target id: _space_group_symop.rt 249s Target id: _space_group_symop.id 249s Target id: _refln.f_meas 249s Target id: _cell.reciprocal_angle_gamma 249s Found explicit loop category alias: c for cell 249s Target id: geom_angle 249s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 249s dmin = ciffile['_geom.bond_distance_min'] 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for i in __loop_range1: 249s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for j in __loop_range2: 249s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 249s continue 249s 249s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 249s 249s d1 = numpy.linalg.norm( v1) 249s 249s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 249s continue 249s 249s 249s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 249s 249s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range3 = range(len(ciffile[__pycitems[0]])) 249s __loop_range3 = [a for a in __loop_range3 if a > j] 249s for k in __loop_range3: 249s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 249s continue 249s 249s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 249s 249s d2 = numpy.linalg.norm( v2) 249s 249s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 249s continue 249s 249s 249s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 249s 249s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 249s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 249s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 249s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 249s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 249s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 249s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 249s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 249s 249s 249s 249s 249s 249s 249s 249s 249s Target id: _atom_sites_fract_transform.matrix 249s Found explicit loop category alias: a for atom_sites_fract_transform 249s Target id: _diffrn_refln.hkl 249s Found explicit loop category alias: a for diffrn_refln 249s Target id: _atom_sites_cartn_transform.mat_32 249s Target id: _cell.reciprocal_length_a 249s Target id: _exptl_crystal.f_000 249s Target id: _diffrn_reflns.limit_max 249s Found explicit loop category alias: t for diffrn_reflns 249s Target id: _geom_angle.value 249s Found explicit loop category alias: a for geom_angle 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _diffrn_orient_refln.hkl 249s Found explicit loop category alias: a for diffrn_orient_refln 249s Target id: _cell.atomic_mass 249s Target id: _refln.f_complex 249s Found explicit loop category alias: r for refln 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type_scat 249s Target id: _refln.d_spacing 249s Target id: _diffrn_reflns.limit_min 249s Found explicit loop category alias: t for diffrn_reflns 249s Target id: _atom_site.type_symbol 249s Target id: _refln.form_factor_table 249s Found explicit loop category alias: r for refln 249s Target id: _atom_sites_cartn_transform.mat_11 249s Target id: _refine_ls.r_factor_all 249s Target id: _refln.phase_calc 249s Target id: _cell.vector_c 249s Target id: _atom_type.key 249s Target id: _model_site.adp_eigen_system 249s Target id: _geom_contact.distance 249s Found explicit loop category alias: c for geom_contact 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _cell.reciprocal_vector_b 249s Found explicit loop category alias: c for cell 249s Target id: _reflns.limit_max 249s Found explicit loop category alias: t for reflns 249s Target id: _refine_diff.density_max 249s Target id: _refln.b_calc 249s Target id: _atom_sites_cartn_transform.mat_12 249s Target id: _diffrn_standard_refln.hkl 249s Found explicit loop category alias: d for diffrn_standard_refln 249s Target id: _atom_type.number_in_cell 249s Found explicit loop category alias: t for atom_type 249s Target id: _space_group_symop.t 249s Target id: _space_group.multiplicity 249s Target id: _cell.reciprocal_vector_c 249s Found explicit loop category alias: c for cell 249s Target id: _model_site.cartn_xyz 249s Found explicit loop category alias: m for model_site 249s Target id: _refln.f_calc 249s Target id: _exptl_crystal.density_diffrn 249s Target id: _geom_hbond.distance_dh 249s Found explicit loop category alias: g for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _atom_sites_cartn_transform.mat_21 249s Target id: model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 249s atomlist = list() 249s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_atom_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 249s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 249s 249s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 249s 249s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 249s 249s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 249s 249s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 249s 249s 249s molelist = list() 249s dmin = ciffile['_geom.bond_distance_min'] 249s m = 0 249s n = 0 249s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 249s if m1!=0: 249s continue 249s 249s m = drel_runtime.aug_add(m,1) 249s 249s n = drel_runtime.aug_add(n,1) 249s 249s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 249s 249s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 249s 249s while True: 249s connect = "no" 249s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 249s if m2!=m: 249s continue 249s 249s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 249s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 249s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_space_group_symop.id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for ns in __loop_range2: 249s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 249s bxyz,tran = Closest( axyz,a2,ciffile) 249s 249s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 249s 249s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 249s 249s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 249s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 249s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 249s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 249s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 249s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 249s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 249s def Closest (v,w,ciffile): 249s d = numpy.subtract(v,w) 249s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 249s 249s Closest = list( [drel_runtime.drel_add(v,t),t]) 249s 249s 249s return Closest 249s 249s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 249s def AtomType (s,ciffile): 249s m = len( s) 249s n = 1 249s 249s if m>1 and s[1] not in '0123456789': 249s n = 2 249s 249s 249s if m>2 and s[2] in '+-': 249s n = 3 249s 249s 249s if m>3 and s[3] in '+-': 249s n = 4 249s 249s 249s AtomType = s[0:n] 249s 249s 249s return AtomType 249s 249s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 249s def SymKey (s,ciffile): 249s if s=='.': 249s n = 1 249s 249s else: 249s n = int( s[0]) 249s 249s SymKey = n 249s 249s 249s return SymKey 249s 249s Set sub_subject to space_group_symop 249s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 249s def SymEquiv (c,x,ciffile): 249s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 249s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 249s 249s 249s return SymEquiv 249s 249s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 249s def SymLat (s,ciffile): 249s if s[0]==' ': 249s v = StarList([5,5,5]) 249s 249s else: 249s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 249s 249s SymLat = numpy.subtract(v,5) 249s 249s 249s return SymLat 249s 249s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 249s def SeitzFromJones (j,ciffile): 249s joneschrs = "123456xyz/,+- " 249s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 249s 249s axis = 0 249s 249s sign = 1 249s 249s inum = 0 249s 249s for i in range(0,numpy.subtract(len( j),1)+1,1): 249s c = j[i] 249s if c not in joneschrs: 249s print( 'illegal char in symmetry xyz') 249s 249s 249s if c==' ': 249s continue 249s 249s 249s if c==',': 249s axis = drel_runtime.aug_add(axis,1) 249s inum = 0 249s 249s sign = 1 249s 249s 249s elif c=='+': 249s sign = drel_runtime.drel_dot(+1,1) 249s 249s elif c=='-': 249s sign = drel_runtime.drel_dot(-1,1) 249s 249s elif c=='x': 249s s[axis,0] = sign 249s 249s elif c=='y': 249s s[axis,1] = sign 249s 249s elif c=='z': 249s s[axis,2] = sign 249s 249s else: 249s if inum==0: 249s m = int( c) 249s 249s if inum==1 and c!='/': 249s print( 'illegal num in symmetry xyz') 249s 249s 249s if inum==2: 249s n = int( c) 249s if n==5: 249s print( 'illegal translation in symmetry xyz') 249s 249s 249s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 249s 249s sign = 1 249s 249s 249s 249s inum = drel_runtime.aug_add(inum,1) 249s 249s 249s 249s 249s 249s SeitzFromJones = s 249s 249s 249s return SeitzFromJones 252s . 252s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 252s def Symop (n,t,ciffile): 252s d = drel_runtime.drel_add(t,5) 252s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 252s 252s 252s return Symop 252s 252s CIF_CORE3.0.06 is a DDLm dictionary 252s Import mode All applied to following frames 252s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 252s TEMPL_ATTR1.4.08 is a DDLm dictionary 252s Import mode All applied to following frames 252s [] 252s Loopable cats:[] 252s Expansion list:{} 252s Expansion cat/obj values: {} 252s Keys for categories{} 252s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 252s COM_VAL1.4.05 is a DDLm dictionary 252s Import mode All applied to following frames 252s [] 252s Loopable cats:[] 252s Expansion list:{} 252s Expansion cat/obj values: {} 252s Keys for categories{} 252s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 252s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 252s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 252s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 252s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 252s Doing full dictionary initialisation 252s Target id: _exptl_crystal_face.hkl 252s Found explicit loop category alias: f for exptl_crystal_face 252s Target id: _geom_bond.distance 252s Found explicit loop category alias: b for geom_bond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _refln.sin_theta_over_lambda 252s Found explicit loop category alias: r for refln 252s Target id: _cell.orthogonal_matrix 252s Found explicit loop category alias: c for cell 252s Target id: _geom_hbond.angle_dha 252s Found explicit loop category alias: a for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _atom_type_scat.dispersion_imag 252s Found explicit loop category alias: q for atom_type_scat 252s Target id: _refine_diff.density_min 252s Target id: geom_bond 252s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 252s dmin = ciffile['_geom.bond_distance_min'] 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for i in __loop_range1: 252s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for j in __loop_range2: 252s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 252s continue 252s 252s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 252s 252s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 252s continue 252s 252s 252s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 252s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 252s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 252s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 252s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 252s 252s 252s 252s 252s 252s 252s Target id: _cell.reciprocal_angle_alpha 252s Found explicit loop category alias: c for cell 252s Target id: _atom_sites_cartn_transform.mat_23 252s Target id: _cell.metric_tensor 252s Found explicit loop category alias: c for cell 252s Target id: _refln.hkl 252s Found explicit loop category alias: r for refln 252s Target id: _refln.a_meas 252s Target id: _refine_ls.f_calc_precision 252s Target id: _geom_hbond.distance_da 252s Found explicit loop category alias: g for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _exptl_crystal.colour 252s Target id: _reflns.limit_min 252s Found explicit loop category alias: t for reflns 252s Target id: _atom_sites_cartn_transform.mat_31 252s Target id: _cell.reciprocal_orthogonal_matrix 252s Target id: _atom_sites_cartn_transform.matrix 252s Target id: _cell_measurement_refln.hkl 252s Found explicit loop category alias: c for cell_measurement_refln 252s Target id: _cell.reciprocal_metric_tensor 252s Found explicit loop category alias: c for cell 252s Target id: _display_colour.rgb 252s Found explicit loop category alias: c for display_colour 252s Target id: _refln.intensity_calc 252s Target id: _refln.b_meas 252s Target id: _space_group.crystal_system 252s Target id: _atom_site_aniso.matrix_u 252s Found explicit loop category alias: a for atom_site_aniso 252s Target id: _refine_diff.density_rms 252s Target id: _diffrn_orient_matrix.ubij 252s Found explicit loop category alias: o for diffrn_orient_matrix 252s Target id: _refln.f_squared_meas_su 252s Target id: _model_site.radius_bond 252s Found explicit loop category alias: m for model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s Target id: _atom_sites_fract_transform.vector 252s Found explicit loop category alias: t for atom_sites_fract_transform 252s Target id: _atom_sites_cartn_transform.vector 252s Target id: _atom_sites_cartn_transform.mat_33 252s Target id: geom_torsion 252s Syntax error at position 1410, line 74371 token =, value = 252s Surrounding text: .atom_site_label_1 = m1.label 252s .atom_site_label_2 *= m2.label 252s .atom_site_label_3 = m3.label 252s 252s Syntax error in method for geom_torsion; leaving as is 252s ("", 'SyntaxError()') 252s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 252s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 252s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 252s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 252s tok = call_errorfunc(self.errorfunc, errtoken, self) 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 252s r = errorfunc(token) 252s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 252s raise SyntaxError 252s None 252s Target id: _refln.a_calc 252s Target id: _atom_site.cartn_xyz 252s Found explicit loop category alias: a for atom_site 252s Target id: _cell.reciprocal_length_c 252s Target id: _refln.f_squared_meas 252s Target id: _cell.vector_a 252s Target id: _cell.convert_uiso_to_uij 252s Found explicit loop category alias: c for cell 252s Target id: _space_group_symop.seitz_matrix 252s Target id: _atom_site_aniso.matrix_b 252s Found explicit loop category alias: a for atom_site_aniso 252s Target id: _geom_hbond.distance_ha 252s Found explicit loop category alias: g for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _model_site.radius_contact 252s Found explicit loop category alias: m for model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s Target id: atom_type 252s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 252s typelist = list() 252s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_atom_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 252s if type not in typelist: 252s typelist = drel_runtime.aug_append(typelist,type) 252s 252s 252s 252s for type in copy(typelist): 252s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 252s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 252s 252s 252s 252s Target id: geom_contact 252s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 252s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 252s 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for __pi2 in __loop_range2: 252s if ciffile["_model_site.symop"][__pi2]!='1_555': 252s continue 252s 252s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 252s 252s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 252s 252s label = ciffile["_model_site.label"][__pi2] 252s 252s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_space_group_symop.id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range3 = range(len(ciffile[__pycitems[0]])) 252s for ns in __loop_range3: 252s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 252s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 252s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 252s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 252s tran = list( StarList([i,j,k])) 252s bxyz = drel_runtime.drel_add(axyz,tran) 252s 252s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 252s 252s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 252s 252s if dradc: 252s continue 252s 252s 252s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 252s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 252s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 252s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 252s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s 252s Target id: _atom_type.radius_contact 252s Target id: _atom_sites_cartn_transform.mat_22 252s Target id: _space_group_symop.rt 252s Target id: _space_group_symop.id 252s Target id: _refln.f_meas 252s Target id: _cell.reciprocal_angle_gamma 252s Found explicit loop category alias: c for cell 252s Target id: geom_angle 252s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 252s dmin = ciffile['_geom.bond_distance_min'] 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for i in __loop_range1: 252s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for j in __loop_range2: 252s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 252s continue 252s 252s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 252s 252s d1 = numpy.linalg.norm( v1) 252s 252s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 252s continue 252s 252s 252s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 252s 252s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_model_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range3 = range(len(ciffile[__pycitems[0]])) 252s __loop_range3 = [a for a in __loop_range3 if a > j] 252s for k in __loop_range3: 252s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 252s continue 252s 252s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 252s 252s d2 = numpy.linalg.norm( v2) 252s 252s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 252s continue 252s 252s 252s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 252s 252s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 252s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 252s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 252s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 252s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 252s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 252s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 252s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 252s 252s 252s 252s 252s 252s 252s 252s 252s Target id: _atom_sites_fract_transform.matrix 252s Found explicit loop category alias: a for atom_sites_fract_transform 252s Target id: _diffrn_refln.hkl 252s Found explicit loop category alias: a for diffrn_refln 252s Target id: _atom_sites_cartn_transform.mat_32 252s Target id: _cell.reciprocal_length_a 252s Target id: _exptl_crystal.f_000 252s Target id: _diffrn_reflns.limit_max 252s Found explicit loop category alias: t for diffrn_reflns 252s Target id: _geom_angle.value 252s Found explicit loop category alias: a for geom_angle 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _diffrn_orient_refln.hkl 252s Found explicit loop category alias: a for diffrn_orient_refln 252s Target id: _cell.atomic_mass 252s Target id: _refln.f_complex 252s Found explicit loop category alias: r for refln 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type_scat 252s Target id: _refln.d_spacing 252s Target id: _diffrn_reflns.limit_min 252s Found explicit loop category alias: t for diffrn_reflns 252s Target id: _atom_site.type_symbol 252s Target id: _refln.form_factor_table 252s Found explicit loop category alias: r for refln 252s Target id: _atom_sites_cartn_transform.mat_11 252s Target id: _refine_ls.r_factor_all 252s Target id: _refln.phase_calc 252s Target id: _cell.vector_c 252s Target id: _atom_type.key 252s Target id: _model_site.adp_eigen_system 252s Target id: _geom_contact.distance 252s Found explicit loop category alias: c for geom_contact 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _cell.reciprocal_vector_b 252s Found explicit loop category alias: c for cell 252s Target id: _reflns.limit_max 252s Found explicit loop category alias: t for reflns 252s Target id: _refine_diff.density_max 252s Target id: _refln.b_calc 252s Target id: _atom_sites_cartn_transform.mat_12 252s Target id: _diffrn_standard_refln.hkl 252s Found explicit loop category alias: d for diffrn_standard_refln 252s Target id: _atom_type.number_in_cell 252s Found explicit loop category alias: t for atom_type 252s Target id: _space_group_symop.t 252s Target id: _space_group.multiplicity 252s Target id: _cell.reciprocal_vector_c 252s Found explicit loop category alias: c for cell 252s Target id: _model_site.cartn_xyz 252s Found explicit loop category alias: m for model_site 252s Target id: _refln.f_calc 252s Target id: _exptl_crystal.density_diffrn 252s Target id: _geom_hbond.distance_dh 252s Found explicit loop category alias: g for geom_hbond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _atom_sites_cartn_transform.mat_21 252s Target id: model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 252s atomlist = list() 252s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_atom_site.label'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range1 = range(len(ciffile[__pycitems[0]])) 252s for __pi1 in __loop_range1: 252s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 252s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 252s 252s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 252s 252s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 252s 252s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 252s 252s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 252s 252s 252s molelist = list() 252s dmin = ciffile['_geom.bond_distance_min'] 252s m = 0 252s n = 0 252s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 252s if m1!=0: 252s continue 252s 252s m = drel_runtime.aug_add(m,1) 252s 252s n = drel_runtime.aug_add(n,1) 252s 252s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 252s 252s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 252s 252s while True: 252s connect = "no" 252s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 252s if m2!=m: 252s continue 252s 252s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 252s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 252s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 252s print('names in cat = %s' % repr(__pyallitems)) 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('names in cat -> %s' % repr(__pycitems)) 252s if len(__pycitems)==0: 252s __pydummy = ciffile['_space_group_symop.id'] 252s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 252s print('After category creation, names in cat ->' + repr(__pycitems)) 252s 252s __loop_range2 = range(len(ciffile[__pycitems[0]])) 252s for ns in __loop_range2: 252s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 252s bxyz,tran = Closest( axyz,a2,ciffile) 252s 252s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 252s 252s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 252s 252s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 252s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 252s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 252s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 252s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 252s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 252s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 252s def Closest (v,w,ciffile): 252s d = numpy.subtract(v,w) 252s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 252s 252s Closest = list( [drel_runtime.drel_add(v,t),t]) 252s 252s 252s return Closest 252s 252s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 252s def AtomType (s,ciffile): 252s m = len( s) 252s n = 1 252s 252s if m>1 and s[1] not in '0123456789': 252s n = 2 252s 252s 252s if m>2 and s[2] in '+-': 252s n = 3 252s 252s 252s if m>3 and s[3] in '+-': 252s n = 4 252s 252s 252s AtomType = s[0:n] 252s 252s 252s return AtomType 252s 252s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 252s def SymKey (s,ciffile): 252s if s=='.': 252s n = 1 252s 252s else: 252s n = int( s[0]) 252s 252s SymKey = n 252s 252s 252s return SymKey 252s 252s Set sub_subject to space_group_symop 252s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 252s def SymEquiv (c,x,ciffile): 252s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 252s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 252s 252s 252s return SymEquiv 252s 252s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 252s def SymLat (s,ciffile): 252s if s[0]==' ': 252s v = StarList([5,5,5]) 252s 252s else: 252s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 252s 252s SymLat = numpy.subtract(v,5) 252s 252s 252s return SymLat 252s 252s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 252s def SeitzFromJones (j,ciffile): 252s joneschrs = "123456xyz/,+- " 252s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 252s 252s axis = 0 252s 252s sign = 1 252s 252s inum = 0 252s 252s for i in range(0,numpy.subtract(len( j),1)+1,1): 252s c = j[i] 252s if c not in joneschrs: 252s print( 'illegal char in symmetry xyz') 252s 252s 252s if c==' ': 252s continue 252s 252s 252s if c==',': 252s axis = drel_runtime.aug_add(axis,1) 252s inum = 0 252s 252s sign = 1 252s 252s 252s elif c=='+': 252s sign = drel_runtime.drel_dot(+1,1) 252s 252s elif c=='-': 252s sign = drel_runtime.drel_dot(-1,1) 252s 252s elif c=='x': 252s s[axis,0] = sign 252s 252s elif c=='y': 252s s[axis,1] = sign 252s 252s elif c=='z': 252s s[axis,2] = sign 252s 252s else: 252s if inum==0: 252s m = int( c) 252s 252s if inum==1 and c!='/': 252s print( 'illegal num in symmetry xyz') 252s 252s 252s if inum==2: 252s n = int( c) 252s if n==5: 252s print( 'illegal translation in symmetry xyz') 252s 252s 252s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 252s 252s sign = 1 252s 252s 252s 252s inum = drel_runtime.aug_add(inum,1) 252s 252s 252s 252s 252s 252s SeitzFromJones = s 252s 252s 252s return SeitzFromJones 254s .s 254s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 254s def Symop (n,t,ciffile): 254s d = drel_runtime.drel_add(t,5) 254s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 254s 254s 254s return Symop 254s 254s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 254s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 254s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 254s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 254s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 254s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 254s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 254s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 254s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 254s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 254s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 254s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 254s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 254s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 254s CIF_CORE3.0.06 is a DDLm dictionary 254s Import mode All applied to following frames 255s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 255s TEMPL_ATTR1.4.08 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:[] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{} 255s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 255s COM_VAL1.4.05 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:[] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{} 255s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 255s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 255s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 255s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 255s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 255s Doing full dictionary initialisation 255s Target id: _exptl_crystal_face.hkl 255s Found explicit loop category alias: f for exptl_crystal_face 255s Target id: _geom_bond.distance 255s Found explicit loop category alias: b for geom_bond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _refln.sin_theta_over_lambda 255s Found explicit loop category alias: r for refln 255s Target id: _cell.orthogonal_matrix 255s Found explicit loop category alias: c for cell 255s Target id: _geom_hbond.angle_dha 255s Found explicit loop category alias: a for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _atom_type_scat.dispersion_imag 255s Found explicit loop category alias: q for atom_type_scat 255s Target id: _refine_diff.density_min 255s Target id: geom_bond 255s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 255s dmin = ciffile['_geom.bond_distance_min'] 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for i in __loop_range1: 255s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for j in __loop_range2: 255s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 255s continue 255s 255s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 255s 255s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 255s continue 255s 255s 255s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 255s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 255s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 255s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 255s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 255s 255s 255s 255s 255s 255s 255s Target id: _cell.reciprocal_angle_alpha 255s Found explicit loop category alias: c for cell 255s Target id: _atom_sites_cartn_transform.mat_23 255s Target id: _cell.metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _refln.hkl 255s Found explicit loop category alias: r for refln 255s Target id: _refln.a_meas 255s Target id: _refine_ls.f_calc_precision 255s Target id: _geom_hbond.distance_da 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _exptl_crystal.colour 255s Target id: _reflns.limit_min 255s Found explicit loop category alias: t for reflns 255s Target id: _atom_sites_cartn_transform.mat_31 255s Target id: _cell.reciprocal_orthogonal_matrix 255s Target id: _atom_sites_cartn_transform.matrix 255s Target id: _cell_measurement_refln.hkl 255s Found explicit loop category alias: c for cell_measurement_refln 255s Target id: _cell.reciprocal_metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _display_colour.rgb 255s Found explicit loop category alias: c for display_colour 255s Target id: _refln.intensity_calc 255s Target id: _refln.b_meas 255s Target id: _space_group.crystal_system 255s Target id: _atom_site_aniso.matrix_u 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _refine_diff.density_rms 255s Target id: _diffrn_orient_matrix.ubij 255s Found explicit loop category alias: o for diffrn_orient_matrix 255s Target id: _refln.f_squared_meas_su 255s Target id: _model_site.radius_bond 255s Found explicit loop category alias: m for model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Target id: _atom_sites_fract_transform.vector 255s Found explicit loop category alias: t for atom_sites_fract_transform 255s Target id: _atom_sites_cartn_transform.vector 255s Target id: _atom_sites_cartn_transform.mat_33 255s Target id: geom_torsion 255s Syntax error at position 1410, line 80425 token =, value = 255s Surrounding text: .atom_site_label_1 = m1.label 255s .atom_site_label_2 *= m2.label 255s .atom_site_label_3 = m3.label 255s 255s Syntax error in method for geom_torsion; leaving as is 255s ("", 'SyntaxError()') 255s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 255s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 255s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 255s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 255s tok = call_errorfunc(self.errorfunc, errtoken, self) 255s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 255s r = errorfunc(token) 255s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 255s raise SyntaxError 255s None 255s Target id: _refln.a_calc 255s Target id: _atom_site.cartn_xyz 255s Found explicit loop category alias: a for atom_site 255s Target id: _cell.reciprocal_length_c 255s Target id: _refln.f_squared_meas 255s Target id: _cell.vector_a 255s Target id: _cell.convert_uiso_to_uij 255s Found explicit loop category alias: c for cell 255s Target id: _space_group_symop.seitz_matrix 255s Target id: _atom_site_aniso.matrix_b 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _geom_hbond.distance_ha 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _model_site.radius_contact 255s Found explicit loop category alias: m for model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Target id: atom_type 255s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 255s typelist = list() 255s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_atom_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 255s if type not in typelist: 255s typelist = drel_runtime.aug_append(typelist,type) 255s 255s 255s 255s for type in copy(typelist): 255s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 255s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 255s 255s 255s 255s Target id: geom_contact 255s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 255s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 255s 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for __pi2 in __loop_range2: 255s if ciffile["_model_site.symop"][__pi2]!='1_555': 255s continue 255s 255s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 255s 255s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 255s 255s label = ciffile["_model_site.label"][__pi2] 255s 255s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_space_group_symop.id'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range3 = range(len(ciffile[__pycitems[0]])) 255s for ns in __loop_range3: 255s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 255s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s tran = list( StarList([i,j,k])) 255s bxyz = drel_runtime.drel_add(axyz,tran) 255s 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 255s 255s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 255s 255s if dradc: 255s continue 255s 255s 255s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 255s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 255s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 255s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 255s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s Target id: _atom_type.radius_contact 255s Target id: _atom_sites_cartn_transform.mat_22 255s Target id: _space_group_symop.rt 255s Target id: _space_group_symop.id 255s Target id: _refln.f_meas 255s Target id: _cell.reciprocal_angle_gamma 255s Found explicit loop category alias: c for cell 255s Target id: geom_angle 255s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 255s dmin = ciffile['_geom.bond_distance_min'] 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for i in __loop_range1: 255s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for j in __loop_range2: 255s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 255s continue 255s 255s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 255s 255s d1 = numpy.linalg.norm( v1) 255s 255s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 255s continue 255s 255s 255s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 255s 255s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range3 = range(len(ciffile[__pycitems[0]])) 255s __loop_range3 = [a for a in __loop_range3 if a > j] 255s for k in __loop_range3: 255s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 255s continue 255s 255s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 255s 255s d2 = numpy.linalg.norm( v2) 255s 255s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 255s continue 255s 255s 255s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 255s 255s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 255s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 255s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 255s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 255s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 255s 255s 255s 255s 255s 255s 255s 255s 255s Target id: _atom_sites_fract_transform.matrix 255s Found explicit loop category alias: a for atom_sites_fract_transform 255s Target id: _diffrn_refln.hkl 255s Found explicit loop category alias: a for diffrn_refln 255s Target id: _atom_sites_cartn_transform.mat_32 255s Target id: _cell.reciprocal_length_a 255s Target id: _exptl_crystal.f_000 255s Target id: _diffrn_reflns.limit_max 255s Found explicit loop category alias: t for diffrn_reflns 255s Target id: _geom_angle.value 255s Found explicit loop category alias: a for geom_angle 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _diffrn_orient_refln.hkl 255s Found explicit loop category alias: a for diffrn_orient_refln 255s Target id: _cell.atomic_mass 255s Target id: _refln.f_complex 255s Found explicit loop category alias: r for refln 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type_scat 255s Target id: _refln.d_spacing 255s Target id: _diffrn_reflns.limit_min 255s Found explicit loop category alias: t for diffrn_reflns 255s Target id: _atom_site.type_symbol 255s Target id: _refln.form_factor_table 255s Found explicit loop category alias: r for refln 255s Target id: _atom_sites_cartn_transform.mat_11 255s Target id: _refine_ls.r_factor_all 255s Target id: _refln.phase_calc 255s Target id: _cell.vector_c 255s Target id: _atom_type.key 255s Target id: _model_site.adp_eigen_system 255s Target id: _geom_contact.distance 255s Found explicit loop category alias: c for geom_contact 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _cell.reciprocal_vector_b 255s Found explicit loop category alias: c for cell 255s Target id: _reflns.limit_max 255s Found explicit loop category alias: t for reflns 255s Target id: _refine_diff.density_max 255s Target id: _refln.b_calc 255s Target id: _atom_sites_cartn_transform.mat_12 255s Target id: _diffrn_standard_refln.hkl 255s Found explicit loop category alias: d for diffrn_standard_refln 255s Target id: _atom_type.number_in_cell 255s Found explicit loop category alias: t for atom_type 255s Target id: _space_group_symop.t 255s Target id: _space_group.multiplicity 255s Target id: _cell.reciprocal_vector_c 255s Found explicit loop category alias: c for cell 255s Target id: _model_site.cartn_xyz 255s Found explicit loop category alias: m for model_site 255s Target id: _refln.f_calc 255s Target id: _exptl_crystal.density_diffrn 255s Target id: _geom_hbond.distance_dh 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _atom_sites_cartn_transform.mat_21 255s Target id: model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 255s atomlist = list() 255s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_atom_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 255s 255s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 255s 255s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 255s 255s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 255s 255s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 255s 255s 255s molelist = list() 255s dmin = ciffile['_geom.bond_distance_min'] 255s m = 0 255s n = 0 255s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 255s if m1!=0: 255s continue 255s 255s m = drel_runtime.aug_add(m,1) 255s 255s n = drel_runtime.aug_add(n,1) 255s 255s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 255s 255s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 255s 255s while True: 255s connect = "no" 255s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 255s if m2!=m: 255s continue 255s 255s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 255s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_space_group_symop.id'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for ns in __loop_range2: 255s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 255s bxyz,tran = Closest( axyz,a2,ciffile) 255s 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 255s 255s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 255s 255s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 255s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 255s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 255s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 255s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 255s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 255s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 255s def Closest (v,w,ciffile): 255s d = numpy.subtract(v,w) 255s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 255s 255s Closest = list( [drel_runtime.drel_add(v,t),t]) 255s 255s 255s return Closest 255s 255s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 255s def AtomType (s,ciffile): 255s m = len( s) 255s n = 1 255s 255s if m>1 and s[1] not in '0123456789': 255s n = 2 255s 255s 255s if m>2 and s[2] in '+-': 255s n = 3 255s 255s 255s if m>3 and s[3] in '+-': 255s n = 4 255s 255s 255s AtomType = s[0:n] 255s 255s 255s return AtomType 255s 255s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 255s def SymKey (s,ciffile): 255s if s=='.': 255s n = 1 255s 255s else: 255s n = int( s[0]) 255s 255s SymKey = n 255s 255s 255s return SymKey 255s 255s Set sub_subject to space_group_symop 255s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 255s def SymEquiv (c,x,ciffile): 255s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 255s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 255s 255s 255s return SymEquiv 255s 255s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 255s def SymLat (s,ciffile): 255s if s[0]==' ': 255s v = StarList([5,5,5]) 255s 255s else: 255s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 255s 255s SymLat = numpy.subtract(v,5) 255s 255s 255s return SymLat 255s 255s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 255s def SeitzFromJones (j,ciffile): 255s joneschrs = "123456xyz/,+- " 255s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 255s 255s axis = 0 255s 255s sign = 1 255s 255s inum = 0 255s 255s for i in range(0,numpy.subtract(len( j),1)+1,1): 255s c = j[i] 255s if c not in joneschrs: 255s print( 'illegal char in symmetry xyz') 255s 255s 255s if c==' ': 255s continue 255s 255s 255s if c==',': 255s axis = drel_runtime.aug_add(axis,1) 255s inum = 0 255s 255s sign = 1 255s 255s 255s elif c=='+': 255s sign = drel_runtime.drel_dot(+1,1) 255s 255s elif c=='-': 255s sign = drel_runtime.drel_dot(-1,1) 255s 255s elif c=='x': 255s s[axis,0] = sign 255s 255s elif c=='y': 255s s[axis,1] = sign 255s 255s elif c=='z': 255s s[axis,2] = sign 255s 255s else: 255s if inum==0: 255s m = int( c) 255s 255s if inum==1 and c!='/': 255s print( 'illegal num in symmetry xyz') 255s 255s 255s if inum==2: 255s n = int( c) 255s if n==5: 255s print( 'illegal translation in symmetry xyz') 255s 255s 255s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 255s 255s sign = 1 255s 255s 255s 255s inum = drel_runtime.aug_add(inum,1) 255s 255s 255s 255s 255s 255s SeitzFromJones = s 255s 255s 255s return SeitzFromJones 257s . 257s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 257s def Symop (n,t,ciffile): 257s d = drel_runtime.drel_add(t,5) 257s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 257s 257s 257s return Symop 257s 257s All recursive calls will set allow_defaults to False 257s Recursion watch: call stack: ['_atom_type.radius_bond'] 257s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 257s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 257s All recursive calls will set allow_defaults to True 257s Recursion watch: call stack: ['_atom_type.radius_bond'] 257s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 257s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 257s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 257s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 257s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 257s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 257s Turning [0.74, 0.77, 0.37] into string 257s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 257s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 257s CIF_CORE3.0.06 is a DDLm dictionary 257s Import mode All applied to following frames 258s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 258s TEMPL_ATTR1.4.08 is a DDLm dictionary 258s Import mode All applied to following frames 258s [] 258s Loopable cats:[] 258s Expansion list:{} 258s Expansion cat/obj values: {} 258s Keys for categories{} 258s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 258s COM_VAL1.4.05 is a DDLm dictionary 258s Import mode All applied to following frames 258s [] 258s Loopable cats:[] 258s Expansion list:{} 258s Expansion cat/obj values: {} 258s Keys for categories{} 258s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 258s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 258s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 258s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 258s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 258s Doing full dictionary initialisation 258s Target id: _exptl_crystal_face.hkl 258s Found explicit loop category alias: f for exptl_crystal_face 258s Target id: _geom_bond.distance 258s Found explicit loop category alias: b for geom_bond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _refln.sin_theta_over_lambda 258s Found explicit loop category alias: r for refln 258s Target id: _cell.orthogonal_matrix 258s Found explicit loop category alias: c for cell 258s Target id: _geom_hbond.angle_dha 258s Found explicit loop category alias: a for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _atom_type_scat.dispersion_imag 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _refine_diff.density_min 258s Target id: geom_bond 258s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 258s dmin = ciffile['_geom.bond_distance_min'] 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for i in __loop_range1: 258s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for j in __loop_range2: 258s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 258s continue 258s 258s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 258s 258s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 258s continue 258s 258s 258s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 258s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 258s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 258s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 258s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 258s 258s 258s 258s 258s 258s 258s Target id: _cell.reciprocal_angle_alpha 258s Found explicit loop category alias: c for cell 258s Target id: _atom_sites_cartn_transform.mat_23 258s Target id: _cell.metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _refln.hkl 258s Found explicit loop category alias: r for refln 258s Target id: _refln.a_meas 258s Target id: _refine_ls.f_calc_precision 258s Target id: _geom_hbond.distance_da 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _exptl_crystal.colour 258s Target id: _reflns.limit_min 258s Found explicit loop category alias: t for reflns 258s Target id: _atom_sites_cartn_transform.mat_31 258s Target id: _cell.reciprocal_orthogonal_matrix 258s Target id: _atom_sites_cartn_transform.matrix 258s Target id: _cell_measurement_refln.hkl 258s Found explicit loop category alias: c for cell_measurement_refln 258s Target id: _cell.reciprocal_metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _display_colour.rgb 258s Found explicit loop category alias: c for display_colour 258s Target id: _refln.intensity_calc 258s Target id: _refln.b_meas 258s Target id: _space_group.crystal_system 258s Target id: _atom_site_aniso.matrix_u 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _refine_diff.density_rms 258s Target id: _diffrn_orient_matrix.ubij 258s Found explicit loop category alias: o for diffrn_orient_matrix 258s Target id: _refln.f_squared_meas_su 258s Target id: _model_site.radius_bond 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Target id: _atom_sites_fract_transform.vector 258s Found explicit loop category alias: t for atom_sites_fract_transform 258s Target id: _atom_sites_cartn_transform.vector 258s Target id: _atom_sites_cartn_transform.mat_33 258s Target id: geom_torsion 258s Syntax error at position 1410, line 86479 token =, value = 258s Surrounding text: .atom_site_label_1 = m1.label 258s .atom_site_label_2 *= m2.label 258s .atom_site_label_3 = m3.label 258s 258s Syntax error in method for geom_torsion; leaving as is 258s ("", 'SyntaxError()') 258s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 258s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 258s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 258s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 258s tok = call_errorfunc(self.errorfunc, errtoken, self) 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 258s r = errorfunc(token) 258s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 258s raise SyntaxError 258s None 258s Target id: _refln.a_calc 258s Target id: _atom_site.cartn_xyz 258s Found explicit loop category alias: a for atom_site 258s Target id: _cell.reciprocal_length_c 258s Target id: _refln.f_squared_meas 258s Target id: _cell.vector_a 258s Target id: _cell.convert_uiso_to_uij 258s Found explicit loop category alias: c for cell 258s Target id: _space_group_symop.seitz_matrix 258s Target id: _atom_site_aniso.matrix_b 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _geom_hbond.distance_ha 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _model_site.radius_contact 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Target id: atom_type 258s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 258s typelist = list() 258s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_atom_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 258s if type not in typelist: 258s typelist = drel_runtime.aug_append(typelist,type) 258s 258s 258s 258s for type in copy(typelist): 258s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 258s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 258s 258s 258s 258s Target id: geom_contact 258s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 258s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 258s 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for __pi2 in __loop_range2: 258s if ciffile["_model_site.symop"][__pi2]!='1_555': 258s continue 258s 258s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 258s 258s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 258s 258s label = ciffile["_model_site.label"][__pi2] 258s 258s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_space_group_symop.id'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range3 = range(len(ciffile[__pycitems[0]])) 258s for ns in __loop_range3: 258s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 258s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s tran = list( StarList([i,j,k])) 258s bxyz = drel_runtime.drel_add(axyz,tran) 258s 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 258s 258s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 258s 258s if dradc: 258s continue 258s 258s 258s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 258s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 258s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 258s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 258s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s Target id: _atom_type.radius_contact 258s Target id: _atom_sites_cartn_transform.mat_22 258s Target id: _space_group_symop.rt 258s Target id: _space_group_symop.id 258s Target id: _refln.f_meas 258s Target id: _cell.reciprocal_angle_gamma 258s Found explicit loop category alias: c for cell 258s Target id: geom_angle 258s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 258s dmin = ciffile['_geom.bond_distance_min'] 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for i in __loop_range1: 258s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for j in __loop_range2: 258s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 258s continue 258s 258s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 258s 258s d1 = numpy.linalg.norm( v1) 258s 258s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 258s continue 258s 258s 258s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 258s 258s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range3 = range(len(ciffile[__pycitems[0]])) 258s __loop_range3 = [a for a in __loop_range3 if a > j] 258s for k in __loop_range3: 258s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 258s continue 258s 258s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 258s 258s d2 = numpy.linalg.norm( v2) 258s 258s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 258s continue 258s 258s 258s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 258s 258s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 258s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 258s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 258s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 258s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 258s 258s 258s 258s 258s 258s 258s 258s 258s Target id: _atom_sites_fract_transform.matrix 258s Found explicit loop category alias: a for atom_sites_fract_transform 258s Target id: _diffrn_refln.hkl 258s Found explicit loop category alias: a for diffrn_refln 258s Target id: _atom_sites_cartn_transform.mat_32 258s Target id: _cell.reciprocal_length_a 258s Target id: _exptl_crystal.f_000 258s Target id: _diffrn_reflns.limit_max 258s Found explicit loop category alias: t for diffrn_reflns 258s Target id: _geom_angle.value 258s Found explicit loop category alias: a for geom_angle 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _diffrn_orient_refln.hkl 258s Found explicit loop category alias: a for diffrn_orient_refln 258s Target id: _cell.atomic_mass 258s Target id: _refln.f_complex 258s Found explicit loop category alias: r for refln 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type_scat 258s Target id: _refln.d_spacing 258s Target id: _diffrn_reflns.limit_min 258s Found explicit loop category alias: t for diffrn_reflns 258s Target id: _atom_site.type_symbol 258s Target id: _refln.form_factor_table 258s Found explicit loop category alias: r for refln 258s Target id: _atom_sites_cartn_transform.mat_11 258s Target id: _refine_ls.r_factor_all 258s Target id: _refln.phase_calc 258s Target id: _cell.vector_c 258s Target id: _atom_type.key 258s Target id: _model_site.adp_eigen_system 258s Target id: _geom_contact.distance 258s Found explicit loop category alias: c for geom_contact 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _cell.reciprocal_vector_b 258s Found explicit loop category alias: c for cell 258s Target id: _reflns.limit_max 258s Found explicit loop category alias: t for reflns 258s Target id: _refine_diff.density_max 258s Target id: _refln.b_calc 258s Target id: _atom_sites_cartn_transform.mat_12 258s Target id: _diffrn_standard_refln.hkl 258s Found explicit loop category alias: d for diffrn_standard_refln 258s Target id: _atom_type.number_in_cell 258s Found explicit loop category alias: t for atom_type 258s Target id: _space_group_symop.t 258s Target id: _space_group.multiplicity 258s Target id: _cell.reciprocal_vector_c 258s Found explicit loop category alias: c for cell 258s Target id: _model_site.cartn_xyz 258s Found explicit loop category alias: m for model_site 258s Target id: _refln.f_calc 258s Target id: _exptl_crystal.density_diffrn 258s Target id: _geom_hbond.distance_dh 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _atom_sites_cartn_transform.mat_21 258s Target id: model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 258s atomlist = list() 258s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_atom_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 258s 258s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 258s 258s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 258s 258s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 258s 258s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 258s 258s 258s molelist = list() 258s dmin = ciffile['_geom.bond_distance_min'] 258s m = 0 258s n = 0 258s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 258s if m1!=0: 258s continue 258s 258s m = drel_runtime.aug_add(m,1) 258s 258s n = drel_runtime.aug_add(n,1) 258s 258s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 258s 258s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 258s 258s while True: 258s connect = "no" 258s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 258s if m2!=m: 258s continue 258s 258s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 258s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_space_group_symop.id'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for ns in __loop_range2: 258s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 258s bxyz,tran = Closest( axyz,a2,ciffile) 258s 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 258s 258s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 258s 258s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 259s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 259s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 259s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 259s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 259s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 259s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 259s def Closest (v,w,ciffile): 259s d = numpy.subtract(v,w) 259s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 259s 259s Closest = list( [drel_runtime.drel_add(v,t),t]) 259s 259s 259s return Closest 259s 259s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 259s def AtomType (s,ciffile): 259s m = len( s) 259s n = 1 259s 259s if m>1 and s[1] not in '0123456789': 259s n = 2 259s 259s 259s if m>2 and s[2] in '+-': 259s n = 3 259s 259s 259s if m>3 and s[3] in '+-': 259s n = 4 259s 259s 259s AtomType = s[0:n] 259s 259s 259s return AtomType 259s 259s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 259s def SymKey (s,ciffile): 259s if s=='.': 259s n = 1 259s 259s else: 259s n = int( s[0]) 259s 259s SymKey = n 259s 259s 259s return SymKey 259s 259s Set sub_subject to space_group_symop 259s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 259s def SymEquiv (c,x,ciffile): 259s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 259s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 259s 259s 259s return SymEquiv 259s 259s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 259s def SymLat (s,ciffile): 259s if s[0]==' ': 259s v = StarList([5,5,5]) 259s 259s else: 259s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 259s 259s SymLat = numpy.subtract(v,5) 259s 259s 259s return SymLat 259s 259s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 259s def SeitzFromJones (j,ciffile): 259s joneschrs = "123456xyz/,+- " 259s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 259s 259s axis = 0 259s 259s sign = 1 259s 259s inum = 0 259s 259s for i in range(0,numpy.subtract(len( j),1)+1,1): 259s c = j[i] 259s if c not in joneschrs: 259s print( 'illegal char in symmetry xyz') 259s 259s 259s if c==' ': 259s continue 259s 259s 259s if c==',': 259s axis = drel_runtime.aug_add(axis,1) 259s inum = 0 259s 259s sign = 1 259s 259s 259s elif c=='+': 259s sign = drel_runtime.drel_dot(+1,1) 259s 259s elif c=='-': 259s sign = drel_runtime.drel_dot(-1,1) 259s 259s elif c=='x': 259s s[axis,0] = sign 259s 259s elif c=='y': 259s s[axis,1] = sign 259s 259s elif c=='z': 259s s[axis,2] = sign 259s 259s else: 259s if inum==0: 259s m = int( c) 259s 259s if inum==1 and c!='/': 259s print( 'illegal num in symmetry xyz') 259s 259s 259s if inum==2: 259s n = int( c) 259s if n==5: 259s print( 'illegal translation in symmetry xyz') 259s 259s 259s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 259s 259s sign = 1 259s 259s 259s 259s inum = drel_runtime.aug_add(inum,1) 259s 259s 259s 259s 259s 259s SeitzFromJones = s 259s 259s 259s return SeitzFromJones 261s . 261s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 261s def Symop (n,t,ciffile): 261s d = drel_runtime.drel_add(t,5) 261s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 261s 261s 261s return Symop 261s 261s CIF_CORE3.0.06 is a DDLm dictionary 261s Import mode All applied to following frames 261s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 261s TEMPL_ATTR1.4.08 is a DDLm dictionary 261s Import mode All applied to following frames 261s [] 261s Loopable cats:[] 261s Expansion list:{} 261s Expansion cat/obj values: {} 261s Keys for categories{} 261s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 261s COM_VAL1.4.05 is a DDLm dictionary 261s Import mode All applied to following frames 261s [] 261s Loopable cats:[] 261s Expansion list:{} 261s Expansion cat/obj values: {} 261s Keys for categories{} 261s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 261s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 261s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 261s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 261s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 261s Doing full dictionary initialisation 261s Target id: _exptl_crystal_face.hkl 261s Found explicit loop category alias: f for exptl_crystal_face 261s Target id: _geom_bond.distance 261s Found explicit loop category alias: b for geom_bond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _refln.sin_theta_over_lambda 261s Found explicit loop category alias: r for refln 261s Target id: _cell.orthogonal_matrix 261s Found explicit loop category alias: c for cell 261s Target id: _geom_hbond.angle_dha 261s Found explicit loop category alias: a for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _atom_type_scat.dispersion_imag 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _refine_diff.density_min 261s Target id: geom_bond 261s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 261s dmin = ciffile['_geom.bond_distance_min'] 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for i in __loop_range1: 261s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for j in __loop_range2: 261s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 261s continue 261s 261s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 261s 261s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 261s continue 261s 261s 261s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 261s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 261s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 261s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 261s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 261s 261s 261s 261s 261s 261s 261s Target id: _cell.reciprocal_angle_alpha 261s Found explicit loop category alias: c for cell 261s Target id: _atom_sites_cartn_transform.mat_23 261s Target id: _cell.metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _refln.hkl 261s Found explicit loop category alias: r for refln 261s Target id: _refln.a_meas 261s Target id: _refine_ls.f_calc_precision 261s Target id: _geom_hbond.distance_da 261s Found explicit loop category alias: g for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _exptl_crystal.colour 261s Target id: _reflns.limit_min 261s Found explicit loop category alias: t for reflns 261s Target id: _atom_sites_cartn_transform.mat_31 261s Target id: _cell.reciprocal_orthogonal_matrix 261s Target id: _atom_sites_cartn_transform.matrix 261s Target id: _cell_measurement_refln.hkl 261s Found explicit loop category alias: c for cell_measurement_refln 261s Target id: _cell.reciprocal_metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _display_colour.rgb 261s Found explicit loop category alias: c for display_colour 261s Target id: _refln.intensity_calc 261s Target id: _refln.b_meas 261s Target id: _space_group.crystal_system 261s Target id: _atom_site_aniso.matrix_u 261s Found explicit loop category alias: a for atom_site_aniso 261s Target id: _refine_diff.density_rms 261s Target id: _diffrn_orient_matrix.ubij 261s Found explicit loop category alias: o for diffrn_orient_matrix 261s Target id: _refln.f_squared_meas_su 261s Target id: _model_site.radius_bond 261s Found explicit loop category alias: m for model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s Target id: _atom_sites_fract_transform.vector 261s Found explicit loop category alias: t for atom_sites_fract_transform 261s Target id: _atom_sites_cartn_transform.vector 261s Target id: _atom_sites_cartn_transform.mat_33 261s Target id: geom_torsion 261s Syntax error at position 1410, line 92533 token =, value = 261s Surrounding text: .atom_site_label_1 = m1.label 261s .atom_site_label_2 *= m2.label 261s .atom_site_label_3 = m3.label 261s 261s Syntax error in method for geom_torsion; leaving as is 261s ("", 'SyntaxError()') 261s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 261s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 261s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 261s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 261s tok = call_errorfunc(self.errorfunc, errtoken, self) 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 261s r = errorfunc(token) 261s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 261s raise SyntaxError 261s None 261s Target id: _refln.a_calc 261s Target id: _atom_site.cartn_xyz 261s Found explicit loop category alias: a for atom_site 261s Target id: _cell.reciprocal_length_c 261s Target id: _refln.f_squared_meas 261s Target id: _cell.vector_a 261s Target id: _cell.convert_uiso_to_uij 261s Found explicit loop category alias: c for cell 261s Target id: _space_group_symop.seitz_matrix 261s Target id: _atom_site_aniso.matrix_b 261s Found explicit loop category alias: a for atom_site_aniso 261s Target id: _geom_hbond.distance_ha 261s Found explicit loop category alias: g for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _model_site.radius_contact 261s Found explicit loop category alias: m for model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s Target id: atom_type 261s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 261s typelist = list() 261s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_atom_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 261s if type not in typelist: 261s typelist = drel_runtime.aug_append(typelist,type) 261s 261s 261s 261s for type in copy(typelist): 261s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 261s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 261s 261s 261s 261s Target id: geom_contact 261s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 261s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 261s 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for __pi2 in __loop_range2: 261s if ciffile["_model_site.symop"][__pi2]!='1_555': 261s continue 261s 261s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 261s 261s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 261s 261s label = ciffile["_model_site.label"][__pi2] 261s 261s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_space_group_symop.id'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range3 = range(len(ciffile[__pycitems[0]])) 261s for ns in __loop_range3: 261s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 261s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 261s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 261s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 261s tran = list( StarList([i,j,k])) 261s bxyz = drel_runtime.drel_add(axyz,tran) 261s 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 261s 261s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 261s 261s if dradc: 261s continue 261s 261s 261s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 261s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 261s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 261s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 261s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s Target id: _atom_type.radius_contact 261s Target id: _atom_sites_cartn_transform.mat_22 261s Target id: _space_group_symop.rt 261s Target id: _space_group_symop.id 261s Target id: _refln.f_meas 261s Target id: _cell.reciprocal_angle_gamma 261s Found explicit loop category alias: c for cell 261s Target id: geom_angle 261s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 261s dmin = ciffile['_geom.bond_distance_min'] 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for i in __loop_range1: 261s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for j in __loop_range2: 261s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 261s continue 261s 261s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 261s 261s d1 = numpy.linalg.norm( v1) 261s 261s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 261s continue 261s 261s 261s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 261s 261s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range3 = range(len(ciffile[__pycitems[0]])) 261s __loop_range3 = [a for a in __loop_range3 if a > j] 261s for k in __loop_range3: 261s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 261s continue 261s 261s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 261s 261s d2 = numpy.linalg.norm( v2) 261s 261s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 261s continue 261s 261s 261s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 261s 261s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 261s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 261s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 261s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 261s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 261s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 261s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 261s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 261s 261s 261s 261s 261s 261s 261s 261s 261s Target id: _atom_sites_fract_transform.matrix 261s Found explicit loop category alias: a for atom_sites_fract_transform 261s Target id: _diffrn_refln.hkl 261s Found explicit loop category alias: a for diffrn_refln 261s Target id: _atom_sites_cartn_transform.mat_32 261s Target id: _cell.reciprocal_length_a 261s Target id: _exptl_crystal.f_000 261s Target id: _diffrn_reflns.limit_max 261s Found explicit loop category alias: t for diffrn_reflns 261s Target id: _geom_angle.value 261s Found explicit loop category alias: a for geom_angle 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _diffrn_orient_refln.hkl 261s Found explicit loop category alias: a for diffrn_orient_refln 261s Target id: _cell.atomic_mass 261s Target id: _refln.f_complex 261s Found explicit loop category alias: r for refln 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type_scat 261s Target id: _refln.d_spacing 261s Target id: _diffrn_reflns.limit_min 261s Found explicit loop category alias: t for diffrn_reflns 261s Target id: _atom_site.type_symbol 261s Target id: _refln.form_factor_table 261s Found explicit loop category alias: r for refln 261s Target id: _atom_sites_cartn_transform.mat_11 261s Target id: _refine_ls.r_factor_all 261s Target id: _refln.phase_calc 261s Target id: _cell.vector_c 261s Target id: _atom_type.key 261s Target id: _model_site.adp_eigen_system 261s Target id: _geom_contact.distance 261s Found explicit loop category alias: c for geom_contact 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _cell.reciprocal_vector_b 261s Found explicit loop category alias: c for cell 261s Target id: _reflns.limit_max 261s Found explicit loop category alias: t for reflns 261s Target id: _refine_diff.density_max 261s Target id: _refln.b_calc 261s Target id: _atom_sites_cartn_transform.mat_12 261s Target id: _diffrn_standard_refln.hkl 261s Found explicit loop category alias: d for diffrn_standard_refln 261s Target id: _atom_type.number_in_cell 261s Found explicit loop category alias: t for atom_type 261s Target id: _space_group_symop.t 261s Target id: _space_group.multiplicity 261s Target id: _cell.reciprocal_vector_c 261s Found explicit loop category alias: c for cell 261s Target id: _model_site.cartn_xyz 261s Found explicit loop category alias: m for model_site 261s Target id: _refln.f_calc 261s Target id: _exptl_crystal.density_diffrn 261s Target id: _geom_hbond.distance_dh 261s Found explicit loop category alias: g for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _atom_sites_cartn_transform.mat_21 261s Target id: model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 261s atomlist = list() 261s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_atom_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 261s 261s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 261s 261s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 261s 261s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 261s 261s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 261s 261s 261s molelist = list() 261s dmin = ciffile['_geom.bond_distance_min'] 261s m = 0 261s n = 0 261s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 261s if m1!=0: 261s continue 261s 261s m = drel_runtime.aug_add(m,1) 261s 261s n = drel_runtime.aug_add(n,1) 261s 261s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 261s 261s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 261s 261s while True: 261s connect = "no" 261s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 261s if m2!=m: 261s continue 261s 261s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 261s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_space_group_symop.id'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for ns in __loop_range2: 261s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 261s bxyz,tran = Closest( axyz,a2,ciffile) 261s 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 261s 261s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 261s 261s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 262s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 262s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 262s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 262s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 262s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 262s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 262s def Closest (v,w,ciffile): 262s d = numpy.subtract(v,w) 262s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 262s 262s Closest = list( [drel_runtime.drel_add(v,t),t]) 262s 262s 262s return Closest 262s 262s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 262s def AtomType (s,ciffile): 262s m = len( s) 262s n = 1 262s 262s if m>1 and s[1] not in '0123456789': 262s n = 2 262s 262s 262s if m>2 and s[2] in '+-': 262s n = 3 262s 262s 262s if m>3 and s[3] in '+-': 262s n = 4 262s 262s 262s AtomType = s[0:n] 262s 262s 262s return AtomType 262s 262s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 262s def SymKey (s,ciffile): 262s if s=='.': 262s n = 1 262s 262s else: 262s n = int( s[0]) 262s 262s SymKey = n 262s 262s 262s return SymKey 262s 262s Set sub_subject to space_group_symop 262s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 262s def SymEquiv (c,x,ciffile): 262s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 262s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 262s 262s 262s return SymEquiv 262s 262s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 262s def SymLat (s,ciffile): 262s if s[0]==' ': 262s v = StarList([5,5,5]) 262s 262s else: 262s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 262s 262s SymLat = numpy.subtract(v,5) 262s 262s 262s return SymLat 262s 262s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 262s def SeitzFromJones (j,ciffile): 262s joneschrs = "123456xyz/,+- " 262s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 262s 262s axis = 0 262s 262s sign = 1 262s 262s inum = 0 262s 262s for i in range(0,numpy.subtract(len( j),1)+1,1): 262s c = j[i] 262s if c not in joneschrs: 262s print( 'illegal char in symmetry xyz') 262s 262s 262s if c==' ': 262s continue 262s 262s 262s if c==',': 262s axis = drel_runtime.aug_add(axis,1) 262s inum = 0 262s 262s sign = 1 262s 262s 262s elif c=='+': 262s sign = drel_runtime.drel_dot(+1,1) 262s 262s elif c=='-': 262s sign = drel_runtime.drel_dot(-1,1) 262s 262s elif c=='x': 262s s[axis,0] = sign 262s 262s elif c=='y': 262s s[axis,1] = sign 262s 262s elif c=='z': 262s s[axis,2] = sign 262s 262s else: 262s if inum==0: 262s m = int( c) 262s 262s if inum==1 and c!='/': 262s print( 'illegal num in symmetry xyz') 262s 262s 262s if inum==2: 262s n = int( c) 262s if n==5: 262s print( 'illegal translation in symmetry xyz') 262s 262s 262s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 262s 262s sign = 1 262s 262s 262s 262s inum = drel_runtime.aug_add(inum,1) 262s 262s 262s 262s 262s 262s SeitzFromJones = s 262s 262s 262s return SeitzFromJones 262s 262s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 262s def Symop (n,t,ciffile): 262s d = drel_runtime.drel_add(t,5) 262s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 262s 262s 262s return Symop 262s 262s demo_dic0.1.1 is a DDLm dictionary 262s Import mode All applied to following frames 262s [] 262s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 262s Expansion list:{} 262s Expansion cat/obj values: {} 262s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 262s Doing full dictionary initialisation 262s Target id: _axis.key 262s Target id: _diffrn_scan_axis.key 262s Target id: _axis.vector[3] 262s Target id: _simple_array_axis.vector_convention2 262s Found explicit loop category alias: saa for simple_array_axis 262s Target id: simple_data_axis 262s Set sub_subject to diffrn_scan 262s Set sub_subject to full_frame 262s Set sub_subject to diffrn_scan_simple 262s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 262s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_scan_array_data.scan_id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range1 = range(len(ciffile[__pycitems[0]])) 262s for __pi1 in __loop_range1: 262s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 262s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 262s 262s frame_key = StarList([scan_id,one_frame_id]) 262s 262s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 262s 262s maxprec = 0 262s 262s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_array_structure_list.array_id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range2 = range(len(ciffile[__pycitems[0]])) 262s for __pi2 in __loop_range2: 262s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 262s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 262s precedence = ciffile["_array_structure_list.precedence"][__pi2] 262s 262s maxprec = max( StarList([maxprec,precedence])) 262s 262s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range3 = range(len(ciffile[__pycitems[0]])) 262s for __pi3 in __loop_range3: 262s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 262s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 262s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 262s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 262s 262s 262s 262s 262s 262s 262s 262s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 262s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 262s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 262s 262s 262s 262s 262s Target id: _axis.vector_convention2 262s Target id: _diffrn_detector_element.key 262s Target id: _full_frame.frame_id 262s Target id: array_data 262s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 262s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range2 = range(len(ciffile[__pycitems[0]])) 262s for __pi2 in __loop_range2: 262s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 262s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 262s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 262s 262s 262s 262s 262s Target id: _diffrn_detector_monolithic_element.key 262s Target id: _diffrn_scan.number_of_detectors 262s Target id: _axis.offset 262s Target id: _array_structure_list_axis.id 262s Target id: _diffrn_scan.frame_id_start 262s Found explicit loop category alias: ds for diffrn_scan 262s Target id: _diffrn_data_frame.detector_element_key 262s Target id: _axis.vector[1] 262s Target id: simple_array_axis 262s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 262s seen_sets = list() 262s seen_axes = list() 262s coupled_sets = list() 262s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range1 = range(len(ciffile[__pycitems[0]])) 262s for __pi1 in __loop_range1: 262s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 262s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 262s 262s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 262s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 262s 262s else: 262s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 262s 262s 262s 262s coupled_axes = list() 262s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range2 = range(len(ciffile[__pycitems[0]])) 262s for __pi2 in __loop_range2: 262s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 262s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 262s 262s 262s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_axis.id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range2 = range(len(ciffile[__pycitems[0]])) 262s for __pi2 in __loop_range2: 262s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 262s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 262s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 262s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 262s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 262s 262s 262s 262s 262s Target id: _scan_array_data.array_data 262s Found explicit loop category alias: sad for scan_array_data 262s Set sub_subject to diffrn_scan 262s Set sub_subject to diffrn_scan_frame 262s Set sub_subject to full_frame 262s Set sub_subject to array_data 262s Target id: _diffrn_detector.number_of_elements 262s Found explicit loop category alias: dd for diffrn_detector 262s Target id: diffrn_scan_simple_frames 262s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 262s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_scan_array_data.scan_id'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range1 = range(len(ciffile[__pycitems[0]])) 262s for __pi1 in __loop_range1: 262s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 262s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 262s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 262s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 262s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 262s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 262s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 262s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 262s 262s 262s 262s . 262s Target id: _full_frame.id 262s Target id: _simple_array_axis.offset_convention2 262s Found explicit loop category alias: saa for simple_array_axis 262s Target id: _diffrn_scan_simple.axis_id 262s Found explicit loop category alias: dss for diffrn_scan_simple 262s Target id: _axis.vector[2] 262s Target id: _axis.vector 262s Target id: _axis.offset_convention2 262s Target id: _diffrn_data_frame.key 262s Found explicit loop category alias: ddf for diffrn_data_frame 262s Target id: diffrn_scan_frame 262s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 262s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 262s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 262s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 262s 262s 262s 262s Target id: _diffrn_scan.number_of_scanned_axes 262s Found explicit loop category alias: ds for diffrn_scan 262s Target id: _diffrn_scan_frame.key 262s Target id: _full_frame.scan_id 262s Target id: _diffrn_scan_simple_frames.id 262s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 262s Target id: scan_array_data 262s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 262s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 262s print('names in cat = %s' % repr(__pyallitems)) 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('names in cat -> %s' % repr(__pycitems)) 262s if len(__pycitems)==0: 262s __pydummy = ciffile['_'] 262s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 262s print('After category creation, names in cat ->' + repr(__pycitems)) 262s 262s __loop_range1 = range(len(ciffile[__pycitems[0]])) 262s for __pi1 in __loop_range1: 262s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 262s 262s 262s 262s Target id: _array_structure_list.id 262s All recursive calls will set allow_defaults to False 262s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 262s Aliases for _diffrn_detector_monolithic.id: [] 262s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 262s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 262s Aliases for _diffrn_detector.number_of_elements: [] 262s Executing function for _diffrn_detector.number_of_elements: 262s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 262s Function passed variables 'adscq210-sn457' 262s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow'} 262s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 262s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 262s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 262s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes'] 262s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 262s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 262s Turning [1] into string 262s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 262s Set _diffrn_detector.number_of_elements to derived value [1] 262s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 262s Source dataname set: {'diffrn_id', 'id', 'description', 'make', 'number_of_axes', 'number_of_elements', 'gain_setting', 'layer_thickness'} 262s Target dataname set: {'id'} 262s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 262s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 262s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 262s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 262s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 265s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 265s Fixing item order for ['_diffrn_detector_monolithic.id'] 265s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 265s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 265s CIF_CORE3.0.06 is a DDLm dictionary 265s Import mode All applied to following frames 265s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 265s TEMPL_ATTR1.4.08 is a DDLm dictionary 265s Import mode All applied to following frames 265s [] 265s Loopable cats:[] 265s Expansion list:{} 265s Expansion cat/obj values: {} 265s Keys for categories{} 265s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 265s COM_VAL1.4.05 is a DDLm dictionary 265s Import mode All applied to following frames 265s [] 265s Loopable cats:[] 265s Expansion list:{} 265s Expansion cat/obj values: {} 265s Keys for categories{} 265s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 265s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 265s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 265s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 265s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 265s Doing full dictionary initialisation 265s Target id: _exptl_crystal_face.hkl 265s Found explicit loop category alias: f for exptl_crystal_face 265s Target id: _geom_bond.distance 265s Found explicit loop category alias: b for geom_bond 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _refln.sin_theta_over_lambda 265s Found explicit loop category alias: r for refln 265s Target id: _cell.orthogonal_matrix 265s Found explicit loop category alias: c for cell 265s Target id: _geom_hbond.angle_dha 265s Found explicit loop category alias: a for geom_hbond 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _atom_type_scat.dispersion_imag 265s Found explicit loop category alias: q for atom_type_scat 265s Target id: _refine_diff.density_min 265s Target id: geom_bond 265s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 265s dmin = ciffile['_geom.bond_distance_min'] 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for i in __loop_range1: 265s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range2 = range(len(ciffile[__pycitems[0]])) 265s for j in __loop_range2: 265s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 265s continue 265s 265s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 265s 265s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 265s continue 265s 265s 265s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 265s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 265s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 265s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 265s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 265s 265s 265s 265s 265s 265s 265s Target id: _cell.reciprocal_angle_alpha 265s Found explicit loop category alias: c for cell 265s Target id: _atom_sites_cartn_transform.mat_23 265s Target id: _cell.metric_tensor 265s Found explicit loop category alias: c for cell 265s Target id: _refln.hkl 265s Found explicit loop category alias: r for refln 265s Target id: _refln.a_meas 265s Target id: _refine_ls.f_calc_precision 265s Target id: _geom_hbond.distance_da 265s Found explicit loop category alias: g for geom_hbond 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _exptl_crystal.colour 265s Target id: _reflns.limit_min 265s Found explicit loop category alias: t for reflns 265s Target id: _atom_sites_cartn_transform.mat_31 265s Target id: _cell.reciprocal_orthogonal_matrix 265s Target id: _atom_sites_cartn_transform.matrix 265s Target id: _cell_measurement_refln.hkl 265s Found explicit loop category alias: c for cell_measurement_refln 265s Target id: _cell.reciprocal_metric_tensor 265s Found explicit loop category alias: c for cell 265s Target id: _display_colour.rgb 265s Found explicit loop category alias: c for display_colour 265s Target id: _refln.intensity_calc 265s Target id: _refln.b_meas 265s Target id: _space_group.crystal_system 265s Target id: _atom_site_aniso.matrix_u 265s Found explicit loop category alias: a for atom_site_aniso 265s Target id: _refine_diff.density_rms 265s Target id: _diffrn_orient_matrix.ubij 265s Found explicit loop category alias: o for diffrn_orient_matrix 265s Target id: _refln.f_squared_meas_su 265s Target id: _model_site.radius_bond 265s Found explicit loop category alias: m for model_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type 265s Target id: _atom_sites_fract_transform.vector 265s Found explicit loop category alias: t for atom_sites_fract_transform 265s Target id: _atom_sites_cartn_transform.vector 265s Target id: _atom_sites_cartn_transform.mat_33 265s Target id: geom_torsion 265s Syntax error at position 1410, line 99254 token =, value = 265s Surrounding text: .atom_site_label_1 = m1.label 265s .atom_site_label_2 *= m2.label 265s .atom_site_label_3 = m3.label 265s 265s Syntax error in method for geom_torsion; leaving as is 265s ("", 'SyntaxError()') 265s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 265s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 265s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 265s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 265s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 265s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 265s tok = call_errorfunc(self.errorfunc, errtoken, self) 265s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 265s r = errorfunc(token) 265s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 265s raise SyntaxError 265s None 265s Target id: _refln.a_calc 265s Target id: _atom_site.cartn_xyz 265s Found explicit loop category alias: a for atom_site 265s Target id: _cell.reciprocal_length_c 265s Target id: _refln.f_squared_meas 265s Target id: _cell.vector_a 265s Target id: _cell.convert_uiso_to_uij 265s Found explicit loop category alias: c for cell 265s Target id: _space_group_symop.seitz_matrix 265s Target id: _atom_site_aniso.matrix_b 265s Found explicit loop category alias: a for atom_site_aniso 265s Target id: _geom_hbond.distance_ha 265s Found explicit loop category alias: g for geom_hbond 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _model_site.radius_contact 265s Found explicit loop category alias: m for model_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type 265s Target id: atom_type 265s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 265s typelist = list() 265s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_atom_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for __pi1 in __loop_range1: 265s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 265s if type not in typelist: 265s typelist = drel_runtime.aug_append(typelist,type) 265s 265s 265s 265s for type in copy(typelist): 265s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 265s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 265s 265s 265s 265s Target id: geom_contact 265s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for __pi1 in __loop_range1: 265s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 265s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 265s 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range2 = range(len(ciffile[__pycitems[0]])) 265s for __pi2 in __loop_range2: 265s if ciffile["_model_site.symop"][__pi2]!='1_555': 265s continue 265s 265s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 265s 265s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 265s 265s label = ciffile["_model_site.label"][__pi2] 265s 265s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_space_group_symop.id'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range3 = range(len(ciffile[__pycitems[0]])) 265s for ns in __loop_range3: 265s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 265s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 265s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 265s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 265s tran = list( StarList([i,j,k])) 265s bxyz = drel_runtime.drel_add(axyz,tran) 265s 265s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 265s 265s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 265s 265s if dradc: 265s continue 265s 265s 265s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 265s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 265s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 265s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 265s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 265s 265s 265s 265s 265s 265s 265s 265s 265s 265s 265s 265s 265s Target id: _atom_type.radius_contact 265s Target id: _atom_sites_cartn_transform.mat_22 265s Target id: _space_group_symop.rt 265s Target id: _space_group_symop.id 265s Target id: _refln.f_meas 265s Target id: _cell.reciprocal_angle_gamma 265s Found explicit loop category alias: c for cell 265s Target id: geom_angle 265s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 265s dmin = ciffile['_geom.bond_distance_min'] 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for i in __loop_range1: 265s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range2 = range(len(ciffile[__pycitems[0]])) 265s for j in __loop_range2: 265s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 265s continue 265s 265s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 265s 265s d1 = numpy.linalg.norm( v1) 265s 265s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 265s continue 265s 265s 265s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 265s 265s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_model_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range3 = range(len(ciffile[__pycitems[0]])) 265s __loop_range3 = [a for a in __loop_range3 if a > j] 265s for k in __loop_range3: 265s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 265s continue 265s 265s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 265s 265s d2 = numpy.linalg.norm( v2) 265s 265s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 265s continue 265s 265s 265s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 265s 265s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 265s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 265s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 265s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 265s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 265s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 265s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 265s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 265s 265s 265s 265s 265s 265s 265s 265s 265s Target id: _atom_sites_fract_transform.matrix 265s Found explicit loop category alias: a for atom_sites_fract_transform 265s Target id: _diffrn_refln.hkl 265s Found explicit loop category alias: a for diffrn_refln 265s Target id: _atom_sites_cartn_transform.mat_32 265s Target id: _cell.reciprocal_length_a 265s Target id: _exptl_crystal.f_000 265s Target id: _diffrn_reflns.limit_max 265s Found explicit loop category alias: t for diffrn_reflns 265s Target id: _geom_angle.value 265s Found explicit loop category alias: a for geom_angle 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _diffrn_orient_refln.hkl 265s Found explicit loop category alias: a for diffrn_orient_refln 265s Target id: _cell.atomic_mass 265s Target id: _refln.f_complex 265s Found explicit loop category alias: r for refln 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type_scat 265s Target id: _refln.d_spacing 265s Target id: _diffrn_reflns.limit_min 265s Found explicit loop category alias: t for diffrn_reflns 265s Target id: _atom_site.type_symbol 265s Target id: _refln.form_factor_table 265s Found explicit loop category alias: r for refln 265s Target id: _atom_sites_cartn_transform.mat_11 265s Target id: _refine_ls.r_factor_all 265s Target id: _refln.phase_calc 265s Target id: _cell.vector_c 265s Target id: _atom_type.key 265s Target id: _model_site.adp_eigen_system 265s Target id: _geom_contact.distance 265s Found explicit loop category alias: c for geom_contact 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _cell.reciprocal_vector_b 265s Found explicit loop category alias: c for cell 265s Target id: _reflns.limit_max 265s Found explicit loop category alias: t for reflns 265s Target id: _refine_diff.density_max 265s Target id: _refln.b_calc 265s Target id: _atom_sites_cartn_transform.mat_12 265s Target id: _diffrn_standard_refln.hkl 265s Found explicit loop category alias: d for diffrn_standard_refln 265s Target id: _atom_type.number_in_cell 265s Found explicit loop category alias: t for atom_type 265s Target id: _space_group_symop.t 265s Target id: _space_group.multiplicity 265s Target id: _cell.reciprocal_vector_c 265s Found explicit loop category alias: c for cell 265s Target id: _model_site.cartn_xyz 265s Found explicit loop category alias: m for model_site 265s Target id: _refln.f_calc 265s Target id: _exptl_crystal.density_diffrn 265s Target id: _geom_hbond.distance_dh 265s Found explicit loop category alias: g for geom_hbond 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _atom_sites_cartn_transform.mat_21 265s Target id: model_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type 265s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 265s atomlist = list() 265s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_atom_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for __pi1 in __loop_range1: 265s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 265s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 265s 265s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 265s 265s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 265s 265s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 265s 265s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 265s 265s 265s molelist = list() 265s dmin = ciffile['_geom.bond_distance_min'] 265s m = 0 265s n = 0 265s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 265s if m1!=0: 265s continue 265s 265s m = drel_runtime.aug_add(m,1) 265s 265s n = drel_runtime.aug_add(n,1) 265s 265s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 265s 265s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 265s 265s while True: 265s connect = "no" 265s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 265s if m2!=m: 265s continue 265s 265s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 265s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 265s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_space_group_symop.id'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range2 = range(len(ciffile[__pycitems[0]])) 265s for ns in __loop_range2: 265s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 265s bxyz,tran = Closest( axyz,a2,ciffile) 265s 265s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 265s 265s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 265s 265s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 265s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 265s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 265s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 265s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 265s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 265s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 265s def Closest (v,w,ciffile): 265s d = numpy.subtract(v,w) 265s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 265s 265s Closest = list( [drel_runtime.drel_add(v,t),t]) 265s 265s 265s return Closest 265s 265s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 265s def AtomType (s,ciffile): 265s m = len( s) 265s n = 1 265s 265s if m>1 and s[1] not in '0123456789': 265s n = 2 265s 265s 265s if m>2 and s[2] in '+-': 265s n = 3 265s 265s 265s if m>3 and s[3] in '+-': 265s n = 4 265s 265s 265s AtomType = s[0:n] 265s 265s 265s return AtomType 265s 265s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 265s def SymKey (s,ciffile): 265s if s=='.': 265s n = 1 265s 265s else: 265s n = int( s[0]) 265s 265s SymKey = n 265s 265s 265s return SymKey 265s 265s Set sub_subject to space_group_symop 265s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 265s def SymEquiv (c,x,ciffile): 265s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 265s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 265s 265s 265s return SymEquiv 265s 265s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 265s def SymLat (s,ciffile): 265s if s[0]==' ': 265s v = StarList([5,5,5]) 265s 265s else: 265s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 265s 265s SymLat = numpy.subtract(v,5) 265s 265s 265s return SymLat 265s 265s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 265s def SeitzFromJones (j,ciffile): 265s joneschrs = "123456xyz/,+- " 265s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 265s 265s axis = 0 265s 265s sign = 1 265s 265s inum = 0 265s 265s for i in range(0,numpy.subtract(len( j),1)+1,1): 265s c = j[i] 265s if c not in joneschrs: 265s print( 'illegal char in symmetry xyz') 265s 265s 265s if c==' ': 265s continue 265s 265s 265s if c==',': 265s axis = drel_runtime.aug_add(axis,1) 265s inum = 0 265s 265s sign = 1 265s 265s 265s elif c=='+': 265s sign = drel_runtime.drel_dot(+1,1) 265s 265s elif c=='-': 265s sign = drel_runtime.drel_dot(-1,1) 265s 265s elif c=='x': 265s s[axis,0] = sign 265s 265s elif c=='y': 265s s[axis,1] = sign 265s 265s elif c=='z': 265s s[axis,2] = sign 265s 265s else: 265s if inum==0: 265s m = int( c) 265s 265s if inum==1 and c!='/': 265s print( 'illegal num in symmetry xyz') 265s 265s 265s if inum==2: 265s n = int( c) 265s if n==5: 265s print( 'illegal translation in symmetry xyz') 265s 265s 265s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 265s 265s sign = 1 265s 265s 265s 265s inum = drel_runtime.aug_add(inum,1) 265s 265s 265s 265s 265s 265s SeitzFromJones = s 265s 265s 265s return SeitzFromJones 266s 266s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 266s def Symop (n,t,ciffile): 266s d = drel_runtime.drel_add(t,5) 266s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 266s 266s 266s return Symop 266s 266s demo_dic0.1.1 is a DDLm dictionary 266s Import mode All applied to following frames 266s [] 266s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 266s Expansion list:{} 266s Expansion cat/obj values: {} 266s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 266s Doing full dictionary initialisation 266s Target id: _axis.key 266s Target id: _diffrn_scan_axis.key 266s Target id: _axis.vector[3] 266s Target id: _simple_array_axis.vector_convention2 266s Found explicit loop category alias: saa for simple_array_axis 266s Target id: simple_data_axis 266s Set sub_subject to diffrn_scan 266s Set sub_subject to full_frame 266s Set sub_subject to diffrn_scan_simple 266s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 266s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_scan_array_data.scan_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 266s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 266s 266s frame_key = StarList([scan_id,one_frame_id]) 266s 266s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 266s 266s maxprec = 0 266s 266s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list.array_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 266s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 266s precedence = ciffile["_array_structure_list.precedence"][__pi2] 266s 266s maxprec = max( StarList([maxprec,precedence])) 266s 266s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range3 = range(len(ciffile[__pycitems[0]])) 266s for __pi3 in __loop_range3: 266s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 266s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 266s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 266s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 266s 266s 266s 266s 266s 266s 266s 266s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 266s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 266s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 266s 266s 266s 266s 266s Target id: _axis.vector_convention2 266s Target id: _diffrn_detector_element.key 266s Target id: _full_frame.frame_id 266s Target id: array_data 266s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 266s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 266s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 266s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 266s 266s 266s 266s 266s Target id: _diffrn_detector_monolithic_element.key 266s Target id: _diffrn_scan.number_of_detectors 266s Target id: _axis.offset 266s Target id: _array_structure_list_axis.id 266s Target id: _diffrn_scan.frame_id_start 266s Found explicit loop category alias: ds for diffrn_scan 266s Target id: _diffrn_data_frame.detector_element_key 266s Target id: _axis.vector[1] 266s Target id: simple_array_axis 266s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 266s seen_sets = list() 266s seen_axes = list() 266s coupled_sets = list() 266s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 266s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 266s 266s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 266s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 266s 266s else: 266s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 266s 266s 266s 266s coupled_axes = list() 266s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 266s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 266s 266s 266s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_axis.id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 266s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 266s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 266s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 266s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 266s 266s 266s 266s 266s Target id: _scan_array_data.array_data 266s Found explicit loop category alias: sad for scan_array_data 266s Set sub_subject to diffrn_scan 266s Set sub_subject to diffrn_scan_frame 266s Set sub_subject to full_frame 266s Set sub_subject to array_data 266s Target id: _diffrn_detector.number_of_elements 266s Found explicit loop category alias: dd for diffrn_detector 266s Target id: diffrn_scan_simple_frames 266s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 266s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_scan_array_data.scan_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 266s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 266s 266s 266s 266s 266s Target id: _full_frame.id 266s Target id: _simple_array_axis.offset_convention2 266s Found explicit loop category alias: saa for simple_array_axis 266s Target id: _diffrn_scan_simple.axis_id 266s Found explicit loop category alias: dss for diffrn_scan_simple 266s Target id: _axis.vector[2] 266s Target id: _axis.vector 266s Target id: _axis.offset_convention2 266s Target id: _diffrn_data_frame.key 266s Found explicit loop category alias: ddf for diffrn_data_frame 266s Target id: diffrn_scan_frame 266s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 266s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 266s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 266s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 266s 266s 266s 266s Target id: _diffrn_scan.number_of_scanned_axes 266s Found explicit loop category alias: ds for diffrn_scan 266s Target id: _diffrn_scan_frame.key 266s Target id: _full_frame.scan_id 266s Target id: _diffrn_scan_simple_frames.id 266s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 266s Target id: scan_array_data 266s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 266s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 266s 266s 266s 266s Target id: _array_structure_list.id 266s All recursive calls will set allow_defaults to False 266s Recursion watch: call stack: ['_full_frame.id'] 266s Aliases for _full_frame.id: [] 266s **Now constructing category full_frame using DDLm attributes** 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 266s Aliases for _diffrn_data_frame.detector_element_key: [] 266s Executing function for _diffrn_data_frame.detector_element_key: 266s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 266s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id'] 266s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 266s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 266s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 266s Aliases for _diffrn_detector_monolithic_element.key: [] 266s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 266s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 266s Aliases for _diffrn_detector_monolithic.id: [] 266s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 266s Aliases for _diffrn_detector.number_of_elements: [] 266s Executing function for _diffrn_detector.number_of_elements: 266s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s Function passed variables 'adscq210-sn457' 266s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow'} 266s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 266s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes'] 266s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 266s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 266s Turning [1] into string 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 266s Set _diffrn_detector.number_of_elements to derived value [1] 266s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Source dataname set: {'diffrn_id', 'id', 'description', 'make', 'number_of_axes', 'number_of_elements', 'gain_setting', 'layer_thickness'} 266s Target dataname set: {'id'} 266s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 266s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 266s Fixing item order for ['_diffrn_detector_monolithic.id'] 266s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 266s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 266s Aliases for _diffrn_detector_element.key: [] 266s Executing function for _diffrn_detector_element.key: 266s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 266s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s Function passed variables 'element1' 'adscq210-sn457' 266s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 266s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 266s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Source dataname set: {'id', 'detector_id', 'reference_center_slow', 'reference_center_units', 'reference_center_fast', 'key'} 266s Target dataname set: {'id', 'detector_id', 'key'} 266s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 266s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 266s Source dataname set: {'id'} 266s Target dataname set: {'id', 'detector_id', 'key'} 266s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 266s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 266s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 266s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 266s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 266s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 266s Aliases for _diffrn_data_frame.key: [] 266s Executing function for _diffrn_data_frame.key: 266s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 266s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 266s Function passed variables 'scan1' 'frame1' 266s Function passed variables 'scan1' 'frame2' 266s Function passed variables 'scan1' 'frame3' 266s Function passed variables 'scan1' 'frame4' 266s Function passed variables 'scan1' 'frame5' 266s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.array_id'] 266s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 266s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s Source dataname set: {'id', 'center_slow', 'details', 'detector_element_id', 'binary_id', 'detector_id', 'array_id', 'center_fast', 'scan_id', 'array_section_id', 'center_units', 'detector_element_key', 'key'} 266s Target dataname set: {'id', 'detector_element_id', 'binary_id', 'frame_id', 'array_id', 'scan_id', 'detector_element_key'} 266s Projecting through following datanames from diffrn_data_frame to full_frame{'detector_element_id', 'binary_id', 'array_id', 'scan_id'} 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 266s Source dataname set: {'id', 'detector_id', 'key'} 266s Target dataname set: {'id', 'detector_element_id', 'binary_id', 'frame_id', 'array_id', 'scan_id', 'detector_element_key'} 266s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 266s Adding _full_frame.id, found pre-existing names: [] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} 266s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} 266s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 266s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.detector_element_id']} 266s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.detector_element_id', '_full_frame.id'] 266s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.detector_element_id', '_full_frame.binary_id']} 266s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.id'] 266s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.detector_element_id', '_full_frame.binary_id', '_full_frame.array_id']} 266s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.id'] 266s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.detector_element_id', '_full_frame.binary_id', '_full_frame.array_id', '_full_frame.scan_id']} 266s Fixing item order for ['_full_frame.id'] 266s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 266s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 268s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']]. 268s CIF_CORE3.0.06 is a DDLm dictionary 268s Import mode All applied to following frames 268s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 268s TEMPL_ATTR1.4.08 is a DDLm dictionary 268s Import mode All applied to following frames 268s [] 268s Loopable cats:[] 268s Expansion list:{} 268s Expansion cat/obj values: {} 268s Keys for categories{} 268s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 268s COM_VAL1.4.05 is a DDLm dictionary 268s Import mode All applied to following frames 268s [] 268s Loopable cats:[] 268s Expansion list:{} 268s Expansion cat/obj values: {} 268s Keys for categories{} 268s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 268s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 268s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 269s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 269s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 269s Doing full dictionary initialisation 269s Target id: _exptl_crystal_face.hkl 269s Found explicit loop category alias: f for exptl_crystal_face 269s Target id: _geom_bond.distance 269s Found explicit loop category alias: b for geom_bond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _refln.sin_theta_over_lambda 269s Found explicit loop category alias: r for refln 269s Target id: _cell.orthogonal_matrix 269s Found explicit loop category alias: c for cell 269s Target id: _geom_hbond.angle_dha 269s Found explicit loop category alias: a for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _atom_type_scat.dispersion_imag 269s Found explicit loop category alias: q for atom_type_scat 269s Target id: _refine_diff.density_min 269s Target id: geom_bond 269s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 269s dmin = ciffile['_geom.bond_distance_min'] 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for i in __loop_range1: 269s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for j in __loop_range2: 269s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 269s continue 269s 269s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 269s 269s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 269s continue 269s 269s 269s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 269s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 269s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 269s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 269s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 269s 269s 269s 269s 269s 269s 269s Target id: _cell.reciprocal_angle_alpha 269s Found explicit loop category alias: c for cell 269s Target id: _atom_sites_cartn_transform.mat_23 269s Target id: _cell.metric_tensor 269s Found explicit loop category alias: c for cell 269s Target id: _refln.hkl 269s Found explicit loop category alias: r for refln 269s Target id: _refln.a_meas 269s Target id: _refine_ls.f_calc_precision 269s Target id: _geom_hbond.distance_da 269s Found explicit loop category alias: g for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _exptl_crystal.colour 269s Target id: _reflns.limit_min 269s Found explicit loop category alias: t for reflns 269s Target id: _atom_sites_cartn_transform.mat_31 269s Target id: _cell.reciprocal_orthogonal_matrix 269s Target id: _atom_sites_cartn_transform.matrix 269s Target id: _cell_measurement_refln.hkl 269s Found explicit loop category alias: c for cell_measurement_refln 269s Target id: _cell.reciprocal_metric_tensor 269s Found explicit loop category alias: c for cell 269s Target id: _display_colour.rgb 269s Found explicit loop category alias: c for display_colour 269s Target id: _refln.intensity_calc 269s Target id: _refln.b_meas 269s Target id: _space_group.crystal_system 269s Target id: _atom_site_aniso.matrix_u 269s Found explicit loop category alias: a for atom_site_aniso 269s Target id: _refine_diff.density_rms 269s Target id: _diffrn_orient_matrix.ubij 269s Found explicit loop category alias: o for diffrn_orient_matrix 269s Target id: _refln.f_squared_meas_su 269s Target id: _model_site.radius_bond 269s Found explicit loop category alias: m for model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s Target id: _atom_sites_fract_transform.vector 269s Found explicit loop category alias: t for atom_sites_fract_transform 269s Target id: _atom_sites_cartn_transform.vector 269s Target id: _atom_sites_cartn_transform.mat_33 269s Target id: geom_torsion 269s Syntax error at position 1410, line 105975 token =, value = 269s Surrounding text: .atom_site_label_1 = m1.label 269s .atom_site_label_2 *= m2.label 269s .atom_site_label_3 = m3.label 269s 269s Syntax error in method for geom_torsion; leaving as is 269s ("", 'SyntaxError()') 269s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 269s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 269s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 269s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 269s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 269s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 269s tok = call_errorfunc(self.errorfunc, errtoken, self) 269s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 269s r = errorfunc(token) 269s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 269s raise SyntaxError 269s None 269s Target id: _refln.a_calc 269s Target id: _atom_site.cartn_xyz 269s Found explicit loop category alias: a for atom_site 269s Target id: _cell.reciprocal_length_c 269s Target id: _refln.f_squared_meas 269s Target id: _cell.vector_a 269s Target id: _cell.convert_uiso_to_uij 269s Found explicit loop category alias: c for cell 269s Target id: _space_group_symop.seitz_matrix 269s Target id: _atom_site_aniso.matrix_b 269s Found explicit loop category alias: a for atom_site_aniso 269s Target id: _geom_hbond.distance_ha 269s Found explicit loop category alias: g for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _model_site.radius_contact 269s Found explicit loop category alias: m for model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s Target id: atom_type 269s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 269s typelist = list() 269s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_atom_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 269s if type not in typelist: 269s typelist = drel_runtime.aug_append(typelist,type) 269s 269s 269s 269s for type in copy(typelist): 269s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 269s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 269s 269s 269s 269s Target id: geom_contact 269s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 269s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 269s 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for __pi2 in __loop_range2: 269s if ciffile["_model_site.symop"][__pi2]!='1_555': 269s continue 269s 269s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 269s 269s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 269s 269s label = ciffile["_model_site.label"][__pi2] 269s 269s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_space_group_symop.id'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range3 = range(len(ciffile[__pycitems[0]])) 269s for ns in __loop_range3: 269s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 269s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 269s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 269s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 269s tran = list( StarList([i,j,k])) 269s bxyz = drel_runtime.drel_add(axyz,tran) 269s 269s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 269s 269s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 269s 269s if dradc: 269s continue 269s 269s 269s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 269s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 269s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 269s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 269s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s Target id: _atom_type.radius_contact 269s Target id: _atom_sites_cartn_transform.mat_22 269s Target id: _space_group_symop.rt 269s Target id: _space_group_symop.id 269s Target id: _refln.f_meas 269s Target id: _cell.reciprocal_angle_gamma 269s Found explicit loop category alias: c for cell 269s Target id: geom_angle 269s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 269s dmin = ciffile['_geom.bond_distance_min'] 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for i in __loop_range1: 269s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for j in __loop_range2: 269s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 269s continue 269s 269s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 269s 269s d1 = numpy.linalg.norm( v1) 269s 269s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 269s continue 269s 269s 269s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 269s 269s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range3 = range(len(ciffile[__pycitems[0]])) 269s __loop_range3 = [a for a in __loop_range3 if a > j] 269s for k in __loop_range3: 269s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 269s continue 269s 269s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 269s 269s d2 = numpy.linalg.norm( v2) 269s 269s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 269s continue 269s 269s 269s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 269s 269s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 269s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 269s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 269s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 269s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 269s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 269s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 269s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 269s 269s 269s 269s 269s 269s 269s 269s 269s Target id: _atom_sites_fract_transform.matrix 269s Found explicit loop category alias: a for atom_sites_fract_transform 269s Target id: _diffrn_refln.hkl 269s Found explicit loop category alias: a for diffrn_refln 269s Target id: _atom_sites_cartn_transform.mat_32 269s Target id: _cell.reciprocal_length_a 269s Target id: _exptl_crystal.f_000 269s Target id: _diffrn_reflns.limit_max 269s Found explicit loop category alias: t for diffrn_reflns 269s Target id: _geom_angle.value 269s Found explicit loop category alias: a for geom_angle 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _diffrn_orient_refln.hkl 269s Found explicit loop category alias: a for diffrn_orient_refln 269s Target id: _cell.atomic_mass 269s Target id: _refln.f_complex 269s Found explicit loop category alias: r for refln 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type_scat 269s Target id: _refln.d_spacing 269s Target id: _diffrn_reflns.limit_min 269s Found explicit loop category alias: t for diffrn_reflns 269s Target id: _atom_site.type_symbol 269s Target id: _refln.form_factor_table 269s Found explicit loop category alias: r for refln 269s Target id: _atom_sites_cartn_transform.mat_11 269s Target id: _refine_ls.r_factor_all 269s Target id: _refln.phase_calc 269s Target id: _cell.vector_c 269s Target id: _atom_type.key 269s Target id: _model_site.adp_eigen_system 269s Target id: _geom_contact.distance 269s Found explicit loop category alias: c for geom_contact 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _cell.reciprocal_vector_b 269s Found explicit loop category alias: c for cell 269s Target id: _reflns.limit_max 269s Found explicit loop category alias: t for reflns 269s Target id: _refine_diff.density_max 269s Target id: _refln.b_calc 269s Target id: _atom_sites_cartn_transform.mat_12 269s Target id: _diffrn_standard_refln.hkl 269s Found explicit loop category alias: d for diffrn_standard_refln 269s Target id: _atom_type.number_in_cell 269s Found explicit loop category alias: t for atom_type 269s Target id: _space_group_symop.t 269s Target id: _space_group.multiplicity 269s Target id: _cell.reciprocal_vector_c 269s Found explicit loop category alias: c for cell 269s Target id: _model_site.cartn_xyz 269s Found explicit loop category alias: m for model_site 269s Target id: _refln.f_calc 269s Target id: _exptl_crystal.density_diffrn 269s Target id: _geom_hbond.distance_dh 269s Found explicit loop category alias: g for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _atom_sites_cartn_transform.mat_21 269s Target id: model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 269s atomlist = list() 269s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_atom_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 269s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 269s 269s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 269s 269s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 269s 269s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 269s 269s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 269s 269s 269s molelist = list() 269s dmin = ciffile['_geom.bond_distance_min'] 269s m = 0 269s n = 0 269s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 269s if m1!=0: 269s continue 269s 269s m = drel_runtime.aug_add(m,1) 269s 269s n = drel_runtime.aug_add(n,1) 269s 269s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 269s 269s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 269s 269s while True: 269s connect = "no" 269s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 269s if m2!=m: 269s continue 269s 269s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 269s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 269s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_space_group_symop.id'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for ns in __loop_range2: 269s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 269s bxyz,tran = Closest( axyz,a2,ciffile) 269s 269s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 269s 269s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 269s 269s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 269s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 269s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 269s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 269s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 269s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 269s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 269s def Closest (v,w,ciffile): 269s d = numpy.subtract(v,w) 269s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 269s 269s Closest = list( [drel_runtime.drel_add(v,t),t]) 269s 269s 269s return Closest 269s 269s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 269s def AtomType (s,ciffile): 269s m = len( s) 269s n = 1 269s 269s if m>1 and s[1] not in '0123456789': 269s n = 2 269s 269s 269s if m>2 and s[2] in '+-': 269s n = 3 269s 269s 269s if m>3 and s[3] in '+-': 269s n = 4 269s 269s 269s AtomType = s[0:n] 269s 269s 269s return AtomType 269s 269s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 269s def SymKey (s,ciffile): 269s if s=='.': 269s n = 1 269s 269s else: 269s n = int( s[0]) 269s 269s SymKey = n 269s 269s 269s return SymKey 269s 269s Set sub_subject to space_group_symop 269s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 269s def SymEquiv (c,x,ciffile): 269s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 269s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 269s 269s 269s return SymEquiv 269s 269s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 269s def SymLat (s,ciffile): 269s if s[0]==' ': 269s v = StarList([5,5,5]) 269s 269s else: 269s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 269s 269s SymLat = numpy.subtract(v,5) 269s 269s 269s return SymLat 269s 269s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 269s def SeitzFromJones (j,ciffile): 269s joneschrs = "123456xyz/,+- " 269s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 269s 269s axis = 0 269s 269s sign = 1 269s 269s inum = 0 269s 269s for i in range(0,numpy.subtract(len( j),1)+1,1): 269s c = j[i] 269s if c not in joneschrs: 269s print( 'illegal char in symmetry xyz') 269s 269s 269s if c==' ': 269s continue 269s 269s 269s if c==',': 269s axis = drel_runtime.aug_add(axis,1) 269s inum = 0 269s 269s sign = 1 269s 269s 269s elif c=='+': 269s sign = drel_runtime.drel_dot(+1,1) 269s 269s elif c=='-': 269s sign = drel_runtime.drel_dot(-1,1) 269s 269s elif c=='x': 269s s[axis,0] = sign 269s 269s elif c=='y': 269s s[axis,1] = sign 269s 269s elif c=='z': 269s s[axis,2] = sign 269s 269s else: 269s if inum==0: 269s m = int( c) 269s 269s if inum==1 and c!='/': 269s print( 'illegal num in symmetry xyz') 269s 269s 269s if inum==2: 269s n = int( c) 269s if n==5: 269s print( 'illegal translation in symmetry xyz') 269s 269s 269s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 269s 269s sign = 1 269s 269s 269s 269s inum = drel_runtime.aug_add(inum,1) 269s 269s 269s 269s 269s 269s SeitzFromJones = s 269s 269s 269s return SeitzFromJones 271s . 271s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 271s def Symop (n,t,ciffile): 271s d = drel_runtime.drel_add(t,5) 271s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 271s 271s 271s return Symop 271s 271s CIF_CORE3.0.06 is a DDLm dictionary 271s Import mode All applied to following frames 271s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 271s TEMPL_ATTR1.4.08 is a DDLm dictionary 271s Import mode All applied to following frames 271s [] 271s Loopable cats:[] 271s Expansion list:{} 271s Expansion cat/obj values: {} 271s Keys for categories{} 271s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 271s COM_VAL1.4.05 is a DDLm dictionary 271s Import mode All applied to following frames 271s [] 271s Loopable cats:[] 271s Expansion list:{} 271s Expansion cat/obj values: {} 271s Keys for categories{} 271s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 271s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 271s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 272s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 272s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 272s Doing full dictionary initialisation 272s Target id: _exptl_crystal_face.hkl 272s Found explicit loop category alias: f for exptl_crystal_face 272s Target id: _geom_bond.distance 272s Found explicit loop category alias: b for geom_bond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _refln.sin_theta_over_lambda 272s Found explicit loop category alias: r for refln 272s Target id: _cell.orthogonal_matrix 272s Found explicit loop category alias: c for cell 272s Target id: _geom_hbond.angle_dha 272s Found explicit loop category alias: a for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _atom_type_scat.dispersion_imag 272s Found explicit loop category alias: q for atom_type_scat 272s Target id: _refine_diff.density_min 272s Target id: geom_bond 272s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 272s dmin = ciffile['_geom.bond_distance_min'] 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for i in __loop_range1: 272s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for j in __loop_range2: 272s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 272s continue 272s 272s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 272s 272s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 272s continue 272s 272s 272s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 272s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 272s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 272s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 272s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 272s 272s 272s 272s 272s 272s 272s Target id: _cell.reciprocal_angle_alpha 272s Found explicit loop category alias: c for cell 272s Target id: _atom_sites_cartn_transform.mat_23 272s Target id: _cell.metric_tensor 272s Found explicit loop category alias: c for cell 272s Target id: _refln.hkl 272s Found explicit loop category alias: r for refln 272s Target id: _refln.a_meas 272s Target id: _refine_ls.f_calc_precision 272s Target id: _geom_hbond.distance_da 272s Found explicit loop category alias: g for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _exptl_crystal.colour 272s Target id: _reflns.limit_min 272s Found explicit loop category alias: t for reflns 272s Target id: _atom_sites_cartn_transform.mat_31 272s Target id: _cell.reciprocal_orthogonal_matrix 272s Target id: _atom_sites_cartn_transform.matrix 272s Target id: _cell_measurement_refln.hkl 272s Found explicit loop category alias: c for cell_measurement_refln 272s Target id: _cell.reciprocal_metric_tensor 272s Found explicit loop category alias: c for cell 272s Target id: _display_colour.rgb 272s Found explicit loop category alias: c for display_colour 272s Target id: _refln.intensity_calc 272s Target id: _refln.b_meas 272s Target id: _space_group.crystal_system 272s Target id: _atom_site_aniso.matrix_u 272s Found explicit loop category alias: a for atom_site_aniso 272s Target id: _refine_diff.density_rms 272s Target id: _diffrn_orient_matrix.ubij 272s Found explicit loop category alias: o for diffrn_orient_matrix 272s Target id: _refln.f_squared_meas_su 272s Target id: _model_site.radius_bond 272s Found explicit loop category alias: m for model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s Target id: _atom_sites_fract_transform.vector 272s Found explicit loop category alias: t for atom_sites_fract_transform 272s Target id: _atom_sites_cartn_transform.vector 272s Target id: _atom_sites_cartn_transform.mat_33 272s Target id: geom_torsion 272s Syntax error at position 1410, line 112029 token =, value = 272s Surrounding text: .atom_site_label_1 = m1.label 272s .atom_site_label_2 *= m2.label 272s .atom_site_label_3 = m3.label 272s 272s Syntax error in method for geom_torsion; leaving as is 272s ("", 'SyntaxError()') 272s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 272s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 272s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 272s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 272s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 272s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 272s tok = call_errorfunc(self.errorfunc, errtoken, self) 272s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 272s r = errorfunc(token) 272s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 272s raise SyntaxError 272s None 272s Target id: _refln.a_calc 272s Target id: _atom_site.cartn_xyz 272s Found explicit loop category alias: a for atom_site 272s Target id: _cell.reciprocal_length_c 272s Target id: _refln.f_squared_meas 272s Target id: _cell.vector_a 272s Target id: _cell.convert_uiso_to_uij 272s Found explicit loop category alias: c for cell 272s Target id: _space_group_symop.seitz_matrix 272s Target id: _atom_site_aniso.matrix_b 272s Found explicit loop category alias: a for atom_site_aniso 272s Target id: _geom_hbond.distance_ha 272s Found explicit loop category alias: g for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _model_site.radius_contact 272s Found explicit loop category alias: m for model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s Target id: atom_type 272s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 272s typelist = list() 272s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_atom_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 272s if type not in typelist: 272s typelist = drel_runtime.aug_append(typelist,type) 272s 272s 272s 272s for type in copy(typelist): 272s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 272s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 272s 272s 272s 272s Target id: geom_contact 272s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 272s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 272s 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for __pi2 in __loop_range2: 272s if ciffile["_model_site.symop"][__pi2]!='1_555': 272s continue 272s 272s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 272s 272s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 272s 272s label = ciffile["_model_site.label"][__pi2] 272s 272s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_space_group_symop.id'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range3 = range(len(ciffile[__pycitems[0]])) 272s for ns in __loop_range3: 272s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 272s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 272s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 272s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 272s tran = list( StarList([i,j,k])) 272s bxyz = drel_runtime.drel_add(axyz,tran) 272s 272s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 272s 272s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 272s 272s if dradc: 272s continue 272s 272s 272s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 272s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 272s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 272s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 272s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s Target id: _atom_type.radius_contact 272s Target id: _atom_sites_cartn_transform.mat_22 272s Target id: _space_group_symop.rt 272s Target id: _space_group_symop.id 272s Target id: _refln.f_meas 272s Target id: _cell.reciprocal_angle_gamma 272s Found explicit loop category alias: c for cell 272s Target id: geom_angle 272s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 272s dmin = ciffile['_geom.bond_distance_min'] 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for i in __loop_range1: 272s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for j in __loop_range2: 272s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 272s continue 272s 272s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 272s 272s d1 = numpy.linalg.norm( v1) 272s 272s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 272s continue 272s 272s 272s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 272s 272s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range3 = range(len(ciffile[__pycitems[0]])) 272s __loop_range3 = [a for a in __loop_range3 if a > j] 272s for k in __loop_range3: 272s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 272s continue 272s 272s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 272s 272s d2 = numpy.linalg.norm( v2) 272s 272s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 272s continue 272s 272s 272s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 272s 272s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 272s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 272s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 272s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 272s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 272s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 272s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 272s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 272s 272s 272s 272s 272s 272s 272s 272s 272s Target id: _atom_sites_fract_transform.matrix 272s Found explicit loop category alias: a for atom_sites_fract_transform 272s Target id: _diffrn_refln.hkl 272s Found explicit loop category alias: a for diffrn_refln 272s Target id: _atom_sites_cartn_transform.mat_32 272s Target id: _cell.reciprocal_length_a 272s Target id: _exptl_crystal.f_000 272s Target id: _diffrn_reflns.limit_max 272s Found explicit loop category alias: t for diffrn_reflns 272s Target id: _geom_angle.value 272s Found explicit loop category alias: a for geom_angle 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _diffrn_orient_refln.hkl 272s Found explicit loop category alias: a for diffrn_orient_refln 272s Target id: _cell.atomic_mass 272s Target id: _refln.f_complex 272s Found explicit loop category alias: r for refln 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type_scat 272s Target id: _refln.d_spacing 272s Target id: _diffrn_reflns.limit_min 272s Found explicit loop category alias: t for diffrn_reflns 272s Target id: _atom_site.type_symbol 272s Target id: _refln.form_factor_table 272s Found explicit loop category alias: r for refln 272s Target id: _atom_sites_cartn_transform.mat_11 272s Target id: _refine_ls.r_factor_all 272s Target id: _refln.phase_calc 272s Target id: _cell.vector_c 272s Target id: _atom_type.key 272s Target id: _model_site.adp_eigen_system 272s Target id: _geom_contact.distance 272s Found explicit loop category alias: c for geom_contact 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _cell.reciprocal_vector_b 272s Found explicit loop category alias: c for cell 272s Target id: _reflns.limit_max 272s Found explicit loop category alias: t for reflns 272s Target id: _refine_diff.density_max 272s Target id: _refln.b_calc 272s Target id: _atom_sites_cartn_transform.mat_12 272s Target id: _diffrn_standard_refln.hkl 272s Found explicit loop category alias: d for diffrn_standard_refln 272s Target id: _atom_type.number_in_cell 272s Found explicit loop category alias: t for atom_type 272s Target id: _space_group_symop.t 272s Target id: _space_group.multiplicity 272s Target id: _cell.reciprocal_vector_c 272s Found explicit loop category alias: c for cell 272s Target id: _model_site.cartn_xyz 272s Found explicit loop category alias: m for model_site 272s Target id: _refln.f_calc 272s Target id: _exptl_crystal.density_diffrn 272s Target id: _geom_hbond.distance_dh 272s Found explicit loop category alias: g for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _atom_sites_cartn_transform.mat_21 272s Target id: model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 272s atomlist = list() 272s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_atom_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 272s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 272s 272s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 272s 272s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 272s 272s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 272s 272s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 272s 272s 272s molelist = list() 272s dmin = ciffile['_geom.bond_distance_min'] 272s m = 0 272s n = 0 272s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 272s if m1!=0: 272s continue 272s 272s m = drel_runtime.aug_add(m,1) 272s 272s n = drel_runtime.aug_add(n,1) 272s 272s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 272s 272s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 272s 272s while True: 272s connect = "no" 272s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 272s if m2!=m: 272s continue 272s 272s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 272s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 272s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_space_group_symop.id'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for ns in __loop_range2: 272s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 272s bxyz,tran = Closest( axyz,a2,ciffile) 272s 272s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 272s 272s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 272s 272s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 272s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 272s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 272s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 272s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 272s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 272s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 272s def Closest (v,w,ciffile): 272s d = numpy.subtract(v,w) 272s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 272s 272s Closest = list( [drel_runtime.drel_add(v,t),t]) 272s 272s 272s return Closest 272s 272s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 272s def AtomType (s,ciffile): 272s m = len( s) 272s n = 1 272s 272s if m>1 and s[1] not in '0123456789': 272s n = 2 272s 272s 272s if m>2 and s[2] in '+-': 272s n = 3 272s 272s 272s if m>3 and s[3] in '+-': 272s n = 4 272s 272s 272s AtomType = s[0:n] 272s 272s 272s return AtomType 272s 272s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 272s def SymKey (s,ciffile): 272s if s=='.': 272s n = 1 272s 272s else: 272s n = int( s[0]) 272s 272s SymKey = n 272s 272s 272s return SymKey 272s 272s Set sub_subject to space_group_symop 272s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 272s def SymEquiv (c,x,ciffile): 272s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 272s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 272s 272s 272s return SymEquiv 272s 272s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 272s def SymLat (s,ciffile): 272s if s[0]==' ': 272s v = StarList([5,5,5]) 272s 272s else: 272s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 272s 272s SymLat = numpy.subtract(v,5) 272s 272s 272s return SymLat 272s 272s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 272s def SeitzFromJones (j,ciffile): 272s joneschrs = "123456xyz/,+- " 272s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 272s 272s axis = 0 272s 272s sign = 1 272s 272s inum = 0 272s 272s for i in range(0,numpy.subtract(len( j),1)+1,1): 272s c = j[i] 272s if c not in joneschrs: 272s print( 'illegal char in symmetry xyz') 272s 272s 272s if c==' ': 272s continue 272s 272s 272s if c==',': 272s axis = drel_runtime.aug_add(axis,1) 272s inum = 0 272s 272s sign = 1 272s 272s 272s elif c=='+': 272s sign = drel_runtime.drel_dot(+1,1) 272s 272s elif c=='-': 272s sign = drel_runtime.drel_dot(-1,1) 272s 272s elif c=='x': 272s s[axis,0] = sign 272s 272s elif c=='y': 272s s[axis,1] = sign 272s 272s elif c=='z': 272s s[axis,2] = sign 272s 272s else: 272s if inum==0: 272s m = int( c) 272s 272s if inum==1 and c!='/': 272s print( 'illegal num in symmetry xyz') 272s 272s 272s if inum==2: 272s n = int( c) 272s if n==5: 272s print( 'illegal translation in symmetry xyz') 272s 272s 272s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 272s 272s sign = 1 272s 272s 272s 272s inum = drel_runtime.aug_add(inum,1) 272s 272s 272s 272s 272s 272s SeitzFromJones = s 272s 272s 272s return SeitzFromJones 274s . 274s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 274s def Symop (n,t,ciffile): 274s d = drel_runtime.drel_add(t,5) 274s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 274s 274s 274s return Symop 274s 274s CIF_CORE3.0.06 is a DDLm dictionary 274s Import mode All applied to following frames 274s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 274s TEMPL_ATTR1.4.08 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:[] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{} 274s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 274s COM_VAL1.4.05 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:[] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{} 274s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 274s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 274s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 274s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 274s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 274s Doing full dictionary initialisation 274s Target id: _exptl_crystal_face.hkl 274s Found explicit loop category alias: f for exptl_crystal_face 274s Target id: _geom_bond.distance 274s Found explicit loop category alias: b for geom_bond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _refln.sin_theta_over_lambda 274s Found explicit loop category alias: r for refln 274s Target id: _cell.orthogonal_matrix 274s Found explicit loop category alias: c for cell 274s Target id: _geom_hbond.angle_dha 274s Found explicit loop category alias: a for geom_hbond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _atom_type_scat.dispersion_imag 274s Found explicit loop category alias: q for atom_type_scat 274s Target id: _refine_diff.density_min 274s Target id: geom_bond 274s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 274s dmin = ciffile['_geom.bond_distance_min'] 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for i in __loop_range1: 274s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for j in __loop_range2: 274s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 274s continue 274s 274s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 274s 274s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 274s continue 274s 274s 274s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 274s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 274s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 274s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 274s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 274s 274s 274s 274s 274s 274s 274s Target id: _cell.reciprocal_angle_alpha 274s Found explicit loop category alias: c for cell 274s Target id: _atom_sites_cartn_transform.mat_23 274s Target id: _cell.metric_tensor 274s Found explicit loop category alias: c for cell 274s Target id: _refln.hkl 274s Found explicit loop category alias: r for refln 274s Target id: _refln.a_meas 274s Target id: _refine_ls.f_calc_precision 274s Target id: _geom_hbond.distance_da 274s Found explicit loop category alias: g for geom_hbond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _exptl_crystal.colour 274s Target id: _reflns.limit_min 274s Found explicit loop category alias: t for reflns 274s Target id: _atom_sites_cartn_transform.mat_31 274s Target id: _cell.reciprocal_orthogonal_matrix 274s Target id: _atom_sites_cartn_transform.matrix 274s Target id: _cell_measurement_refln.hkl 274s Found explicit loop category alias: c for cell_measurement_refln 274s Target id: _cell.reciprocal_metric_tensor 274s Found explicit loop category alias: c for cell 274s Target id: _display_colour.rgb 274s Found explicit loop category alias: c for display_colour 274s Target id: _refln.intensity_calc 274s Target id: _refln.b_meas 274s Target id: _space_group.crystal_system 274s Target id: _atom_site_aniso.matrix_u 274s Found explicit loop category alias: a for atom_site_aniso 274s Target id: _refine_diff.density_rms 274s Target id: _diffrn_orient_matrix.ubij 274s Found explicit loop category alias: o for diffrn_orient_matrix 274s Target id: _refln.f_squared_meas_su 274s Target id: _model_site.radius_bond 274s Found explicit loop category alias: m for model_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type 274s Target id: _atom_sites_fract_transform.vector 274s Found explicit loop category alias: t for atom_sites_fract_transform 274s Target id: _atom_sites_cartn_transform.vector 274s Target id: _atom_sites_cartn_transform.mat_33 274s Target id: geom_torsion 274s Syntax error at position 1410, line 118083 token =, value = 274s Surrounding text: .atom_site_label_1 = m1.label 274s .atom_site_label_2 *= m2.label 274s .atom_site_label_3 = m3.label 274s 274s Syntax error in method for geom_torsion; leaving as is 274s ("", 'SyntaxError()') 274s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 274s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 274s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 274s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 274s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 274s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 274s tok = call_errorfunc(self.errorfunc, errtoken, self) 274s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 274s r = errorfunc(token) 274s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 274s raise SyntaxError 274s None 274s Target id: _refln.a_calc 274s Target id: _atom_site.cartn_xyz 274s Found explicit loop category alias: a for atom_site 274s Target id: _cell.reciprocal_length_c 274s Target id: _refln.f_squared_meas 274s Target id: _cell.vector_a 274s Target id: _cell.convert_uiso_to_uij 274s Found explicit loop category alias: c for cell 274s Target id: _space_group_symop.seitz_matrix 274s Target id: _atom_site_aniso.matrix_b 274s Found explicit loop category alias: a for atom_site_aniso 274s Target id: _geom_hbond.distance_ha 274s Found explicit loop category alias: g for geom_hbond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _model_site.radius_contact 274s Found explicit loop category alias: m for model_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type 274s Target id: atom_type 274s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 274s typelist = list() 274s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_atom_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 274s if type not in typelist: 274s typelist = drel_runtime.aug_append(typelist,type) 274s 274s 274s 274s for type in copy(typelist): 274s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 274s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 274s 274s 274s 274s Target id: geom_contact 274s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 274s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 274s 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_model_site.symop"][__pi2]!='1_555': 274s continue 274s 274s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 274s 274s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 274s 274s label = ciffile["_model_site.label"][__pi2] 274s 274s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_space_group_symop.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range3 = range(len(ciffile[__pycitems[0]])) 274s for ns in __loop_range3: 274s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 274s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 274s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 274s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 274s tran = list( StarList([i,j,k])) 274s bxyz = drel_runtime.drel_add(axyz,tran) 274s 274s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 274s 274s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 274s 274s if dradc: 274s continue 274s 274s 274s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 274s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 274s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 274s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 274s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s Target id: _atom_type.radius_contact 274s Target id: _atom_sites_cartn_transform.mat_22 274s Target id: _space_group_symop.rt 274s Target id: _space_group_symop.id 274s Target id: _refln.f_meas 274s Target id: _cell.reciprocal_angle_gamma 274s Found explicit loop category alias: c for cell 274s Target id: geom_angle 274s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 274s dmin = ciffile['_geom.bond_distance_min'] 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for i in __loop_range1: 274s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for j in __loop_range2: 274s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 274s continue 274s 274s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 274s 274s d1 = numpy.linalg.norm( v1) 274s 274s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 274s continue 274s 274s 274s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 274s 274s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range3 = range(len(ciffile[__pycitems[0]])) 274s __loop_range3 = [a for a in __loop_range3 if a > j] 274s for k in __loop_range3: 274s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 274s continue 274s 274s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 274s 274s d2 = numpy.linalg.norm( v2) 274s 274s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 274s continue 274s 274s 274s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 274s 274s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 274s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 274s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 274s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 274s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 274s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 274s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 274s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 274s 274s 274s 274s 274s 274s 274s 274s 274s Target id: _atom_sites_fract_transform.matrix 274s Found explicit loop category alias: a for atom_sites_fract_transform 274s Target id: _diffrn_refln.hkl 274s Found explicit loop category alias: a for diffrn_refln 274s Target id: _atom_sites_cartn_transform.mat_32 274s Target id: _cell.reciprocal_length_a 274s Target id: _exptl_crystal.f_000 274s Target id: _diffrn_reflns.limit_max 274s Found explicit loop category alias: t for diffrn_reflns 274s Target id: _geom_angle.value 274s Found explicit loop category alias: a for geom_angle 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _diffrn_orient_refln.hkl 274s Found explicit loop category alias: a for diffrn_orient_refln 274s Target id: _cell.atomic_mass 274s Target id: _refln.f_complex 274s Found explicit loop category alias: r for refln 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type_scat 274s Target id: _refln.d_spacing 274s Target id: _diffrn_reflns.limit_min 274s Found explicit loop category alias: t for diffrn_reflns 274s Target id: _atom_site.type_symbol 274s Target id: _refln.form_factor_table 274s Found explicit loop category alias: r for refln 274s Target id: _atom_sites_cartn_transform.mat_11 274s Target id: _refine_ls.r_factor_all 274s Target id: _refln.phase_calc 274s Target id: _cell.vector_c 274s Target id: _atom_type.key 274s Target id: _model_site.adp_eigen_system 274s Target id: _geom_contact.distance 274s Found explicit loop category alias: c for geom_contact 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _cell.reciprocal_vector_b 274s Found explicit loop category alias: c for cell 274s Target id: _reflns.limit_max 274s Found explicit loop category alias: t for reflns 274s Target id: _refine_diff.density_max 274s Target id: _refln.b_calc 274s Target id: _atom_sites_cartn_transform.mat_12 274s Target id: _diffrn_standard_refln.hkl 274s Found explicit loop category alias: d for diffrn_standard_refln 274s Target id: _atom_type.number_in_cell 274s Found explicit loop category alias: t for atom_type 274s Target id: _space_group_symop.t 274s Target id: _space_group.multiplicity 274s Target id: _cell.reciprocal_vector_c 274s Found explicit loop category alias: c for cell 274s Target id: _model_site.cartn_xyz 274s Found explicit loop category alias: m for model_site 274s Target id: _refln.f_calc 274s Target id: _exptl_crystal.density_diffrn 274s Target id: _geom_hbond.distance_dh 274s Found explicit loop category alias: g for geom_hbond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _atom_sites_cartn_transform.mat_21 274s Target id: model_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type 274s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 274s atomlist = list() 274s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_atom_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 274s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 274s 274s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 274s 274s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 274s 274s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 274s 274s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 274s 274s 274s molelist = list() 274s dmin = ciffile['_geom.bond_distance_min'] 274s m = 0 274s n = 0 274s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 274s if m1!=0: 274s continue 274s 274s m = drel_runtime.aug_add(m,1) 274s 274s n = drel_runtime.aug_add(n,1) 274s 274s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 274s 274s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 274s 274s while True: 274s connect = "no" 274s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 274s if m2!=m: 274s continue 274s 274s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 274s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 274s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_space_group_symop.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for ns in __loop_range2: 274s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 274s bxyz,tran = Closest( axyz,a2,ciffile) 274s 274s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 274s 274s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 274s 274s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 274s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 274s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 274s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 274s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 274s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 274s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 274s def Closest (v,w,ciffile): 274s d = numpy.subtract(v,w) 274s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 274s 274s Closest = list( [drel_runtime.drel_add(v,t),t]) 274s 274s 274s return Closest 274s 274s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 274s def AtomType (s,ciffile): 274s m = len( s) 274s n = 1 274s 274s if m>1 and s[1] not in '0123456789': 274s n = 2 274s 274s 274s if m>2 and s[2] in '+-': 274s n = 3 274s 274s 274s if m>3 and s[3] in '+-': 274s n = 4 274s 274s 274s AtomType = s[0:n] 274s 274s 274s return AtomType 274s 274s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 274s def SymKey (s,ciffile): 274s if s=='.': 274s n = 1 274s 274s else: 274s n = int( s[0]) 274s 274s SymKey = n 274s 274s 274s return SymKey 274s 274s Set sub_subject to space_group_symop 274s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 274s def SymEquiv (c,x,ciffile): 274s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 274s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 274s 274s 274s return SymEquiv 274s 274s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 274s def SymLat (s,ciffile): 274s if s[0]==' ': 274s v = StarList([5,5,5]) 274s 274s else: 274s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 274s 274s SymLat = numpy.subtract(v,5) 274s 274s 274s return SymLat 274s 274s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 274s def SeitzFromJones (j,ciffile): 274s joneschrs = "123456xyz/,+- " 274s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 274s 274s axis = 0 274s 274s sign = 1 274s 274s inum = 0 274s 274s for i in range(0,numpy.subtract(len( j),1)+1,1): 274s c = j[i] 274s if c not in joneschrs: 274s print( 'illegal char in symmetry xyz') 274s 274s 274s if c==' ': 274s continue 274s 274s 274s if c==',': 274s axis = drel_runtime.aug_add(axis,1) 274s inum = 0 274s 274s sign = 1 274s 274s 274s elif c=='+': 274s sign = drel_runtime.drel_dot(+1,1) 274s 274s elif c=='-': 274s sign = drel_runtime.drel_dot(-1,1) 274s 274s elif c=='x': 274s s[axis,0] = sign 274s 274s elif c=='y': 274s s[axis,1] = sign 274s 274s elif c=='z': 274s s[axis,2] = sign 274s 274s else: 274s if inum==0: 274s m = int( c) 274s 274s if inum==1 and c!='/': 274s print( 'illegal num in symmetry xyz') 274s 274s 274s if inum==2: 274s n = int( c) 274s if n==5: 274s print( 'illegal translation in symmetry xyz') 274s 274s 274s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 274s 274s sign = 1 274s 274s 274s 274s inum = drel_runtime.aug_add(inum,1) 274s 274s 274s 274s 274s 274s SeitzFromJones = s 274s 274s 274s return SeitzFromJones 276s . 276s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 276s def Symop (n,t,ciffile): 276s d = drel_runtime.drel_add(t,5) 276s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 276s 276s 276s return Symop 276s 276s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 276s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 276s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 276s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 276s Keyed packet: ['O', '0', '15.999', '12'] 276s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 276s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 276s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 276s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 276s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 276s All recursive calls will set allow_defaults to False 276s Recursion watch: call stack: ['_atom_type.radius_bond'] 276s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 276s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 276s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 276s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 276s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 276s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 276s Turning [0.74, 0.77, 0.37] into string 276s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 276s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 276s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 276s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 276s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 276s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 276s Turning [0.74, 0.77, 0.37] into string 276s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 276s CIF_CORE3.0.06 is a DDLm dictionary 276s Import mode All applied to following frames 277s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 277s TEMPL_ATTR1.4.08 is a DDLm dictionary 277s Import mode All applied to following frames 277s [] 277s Loopable cats:[] 277s Expansion list:{} 277s Expansion cat/obj values: {} 277s Keys for categories{} 277s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 277s COM_VAL1.4.05 is a DDLm dictionary 277s Import mode All applied to following frames 277s [] 277s Loopable cats:[] 277s Expansion list:{} 277s Expansion cat/obj values: {} 277s Keys for categories{} 277s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 277s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 277s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 277s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 277s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 277s Doing full dictionary initialisation 277s Target id: _exptl_crystal_face.hkl 277s Found explicit loop category alias: f for exptl_crystal_face 277s Target id: _geom_bond.distance 277s Found explicit loop category alias: b for geom_bond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _refln.sin_theta_over_lambda 277s Found explicit loop category alias: r for refln 277s Target id: _cell.orthogonal_matrix 277s Found explicit loop category alias: c for cell 277s Target id: _geom_hbond.angle_dha 277s Found explicit loop category alias: a for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _atom_type_scat.dispersion_imag 277s Found explicit loop category alias: q for atom_type_scat 277s Target id: _refine_diff.density_min 277s Target id: geom_bond 277s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 277s dmin = ciffile['_geom.bond_distance_min'] 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for i in __loop_range1: 277s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for j in __loop_range2: 277s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 277s continue 277s 277s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 277s 277s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 277s continue 277s 277s 277s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 277s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 277s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 277s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 277s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 277s 277s 277s 277s 277s 277s 277s Target id: _cell.reciprocal_angle_alpha 277s Found explicit loop category alias: c for cell 277s Target id: _atom_sites_cartn_transform.mat_23 277s Target id: _cell.metric_tensor 277s Found explicit loop category alias: c for cell 277s Target id: _refln.hkl 277s Found explicit loop category alias: r for refln 277s Target id: _refln.a_meas 277s Target id: _refine_ls.f_calc_precision 277s Target id: _geom_hbond.distance_da 277s Found explicit loop category alias: g for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _exptl_crystal.colour 277s Target id: _reflns.limit_min 277s Found explicit loop category alias: t for reflns 277s Target id: _atom_sites_cartn_transform.mat_31 277s Target id: _cell.reciprocal_orthogonal_matrix 277s Target id: _atom_sites_cartn_transform.matrix 277s Target id: _cell_measurement_refln.hkl 277s Found explicit loop category alias: c for cell_measurement_refln 277s Target id: _cell.reciprocal_metric_tensor 277s Found explicit loop category alias: c for cell 277s Target id: _display_colour.rgb 277s Found explicit loop category alias: c for display_colour 277s Target id: _refln.intensity_calc 277s Target id: _refln.b_meas 277s Target id: _space_group.crystal_system 277s Target id: _atom_site_aniso.matrix_u 277s Found explicit loop category alias: a for atom_site_aniso 277s Target id: _refine_diff.density_rms 277s Target id: _diffrn_orient_matrix.ubij 277s Found explicit loop category alias: o for diffrn_orient_matrix 277s Target id: _refln.f_squared_meas_su 277s Target id: _model_site.radius_bond 277s Found explicit loop category alias: m for model_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s Target id: _atom_sites_fract_transform.vector 277s Found explicit loop category alias: t for atom_sites_fract_transform 277s Target id: _atom_sites_cartn_transform.vector 277s Target id: _atom_sites_cartn_transform.mat_33 277s Target id: geom_torsion 277s Syntax error at position 1410, line 124137 token =, value = 277s Surrounding text: .atom_site_label_1 = m1.label 277s .atom_site_label_2 *= m2.label 277s .atom_site_label_3 = m3.label 277s 277s Syntax error in method for geom_torsion; leaving as is 277s ("", 'SyntaxError()') 277s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 277s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 277s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 277s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 277s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 277s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 277s tok = call_errorfunc(self.errorfunc, errtoken, self) 277s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 277s r = errorfunc(token) 277s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 277s raise SyntaxError 277s None 277s Target id: _refln.a_calc 277s Target id: _atom_site.cartn_xyz 277s Found explicit loop category alias: a for atom_site 277s Target id: _cell.reciprocal_length_c 277s Target id: _refln.f_squared_meas 277s Target id: _cell.vector_a 277s Target id: _cell.convert_uiso_to_uij 277s Found explicit loop category alias: c for cell 277s Target id: _space_group_symop.seitz_matrix 277s Target id: _atom_site_aniso.matrix_b 277s Found explicit loop category alias: a for atom_site_aniso 277s Target id: _geom_hbond.distance_ha 277s Found explicit loop category alias: g for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _model_site.radius_contact 277s Found explicit loop category alias: m for model_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s Target id: atom_type 277s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 277s typelist = list() 277s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_atom_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for __pi1 in __loop_range1: 277s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 277s if type not in typelist: 277s typelist = drel_runtime.aug_append(typelist,type) 277s 277s 277s 277s for type in copy(typelist): 277s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 277s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 277s 277s 277s 277s Target id: geom_contact 277s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for __pi1 in __loop_range1: 277s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 277s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 277s 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for __pi2 in __loop_range2: 277s if ciffile["_model_site.symop"][__pi2]!='1_555': 277s continue 277s 277s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 277s 277s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 277s 277s label = ciffile["_model_site.label"][__pi2] 277s 277s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_space_group_symop.id'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range3 = range(len(ciffile[__pycitems[0]])) 277s for ns in __loop_range3: 277s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 277s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 277s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 277s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 277s tran = list( StarList([i,j,k])) 277s bxyz = drel_runtime.drel_add(axyz,tran) 277s 277s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 277s 277s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 277s 277s if dradc: 277s continue 277s 277s 277s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 277s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 277s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 277s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 277s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s 277s Target id: _atom_type.radius_contact 277s Target id: _atom_sites_cartn_transform.mat_22 277s Target id: _space_group_symop.rt 277s Target id: _space_group_symop.id 277s Target id: _refln.f_meas 277s Target id: _cell.reciprocal_angle_gamma 277s Found explicit loop category alias: c for cell 277s Target id: geom_angle 277s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 277s dmin = ciffile['_geom.bond_distance_min'] 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for i in __loop_range1: 277s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for j in __loop_range2: 277s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 277s continue 277s 277s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 277s 277s d1 = numpy.linalg.norm( v1) 277s 277s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 277s continue 277s 277s 277s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 277s 277s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_model_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range3 = range(len(ciffile[__pycitems[0]])) 277s __loop_range3 = [a for a in __loop_range3 if a > j] 277s for k in __loop_range3: 277s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 277s continue 277s 277s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 277s 277s d2 = numpy.linalg.norm( v2) 277s 277s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 277s continue 277s 277s 277s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 277s 277s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 277s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 277s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 277s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 277s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 277s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 277s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 277s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 277s 277s 277s 277s 277s 277s 277s 277s 277s Target id: _atom_sites_fract_transform.matrix 277s Found explicit loop category alias: a for atom_sites_fract_transform 277s Target id: _diffrn_refln.hkl 277s Found explicit loop category alias: a for diffrn_refln 277s Target id: _atom_sites_cartn_transform.mat_32 277s Target id: _cell.reciprocal_length_a 277s Target id: _exptl_crystal.f_000 277s Target id: _diffrn_reflns.limit_max 277s Found explicit loop category alias: t for diffrn_reflns 277s Target id: _geom_angle.value 277s Found explicit loop category alias: a for geom_angle 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _diffrn_orient_refln.hkl 277s Found explicit loop category alias: a for diffrn_orient_refln 277s Target id: _cell.atomic_mass 277s Target id: _refln.f_complex 277s Found explicit loop category alias: r for refln 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type_scat 277s Target id: _refln.d_spacing 277s Target id: _diffrn_reflns.limit_min 277s Found explicit loop category alias: t for diffrn_reflns 277s Target id: _atom_site.type_symbol 277s Target id: _refln.form_factor_table 277s Found explicit loop category alias: r for refln 277s Target id: _atom_sites_cartn_transform.mat_11 277s Target id: _refine_ls.r_factor_all 277s Target id: _refln.phase_calc 277s Target id: _cell.vector_c 277s Target id: _atom_type.key 277s Target id: _model_site.adp_eigen_system 277s Target id: _geom_contact.distance 277s Found explicit loop category alias: c for geom_contact 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _cell.reciprocal_vector_b 277s Found explicit loop category alias: c for cell 277s Target id: _reflns.limit_max 277s Found explicit loop category alias: t for reflns 277s Target id: _refine_diff.density_max 277s Target id: _refln.b_calc 277s Target id: _atom_sites_cartn_transform.mat_12 277s Target id: _diffrn_standard_refln.hkl 277s Found explicit loop category alias: d for diffrn_standard_refln 277s Target id: _atom_type.number_in_cell 277s Found explicit loop category alias: t for atom_type 277s Target id: _space_group_symop.t 277s Target id: _space_group.multiplicity 277s Target id: _cell.reciprocal_vector_c 277s Found explicit loop category alias: c for cell 277s Target id: _model_site.cartn_xyz 277s Found explicit loop category alias: m for model_site 277s Target id: _refln.f_calc 277s Target id: _exptl_crystal.density_diffrn 277s Target id: _geom_hbond.distance_dh 277s Found explicit loop category alias: g for geom_hbond 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_site 277s Target id: _atom_sites_cartn_transform.mat_21 277s Target id: model_site 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s Found category used as item tag: subscribing 277s Set sub_subject to atom_type 277s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 277s atomlist = list() 277s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_atom_site.label'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range1 = range(len(ciffile[__pycitems[0]])) 277s for __pi1 in __loop_range1: 277s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 277s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 277s 277s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 277s 277s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 277s 277s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 277s 277s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 277s 277s 277s molelist = list() 277s dmin = ciffile['_geom.bond_distance_min'] 277s m = 0 277s n = 0 277s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 277s if m1!=0: 277s continue 277s 277s m = drel_runtime.aug_add(m,1) 277s 277s n = drel_runtime.aug_add(n,1) 277s 277s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 277s 277s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 277s 277s while True: 277s connect = "no" 277s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 277s if m2!=m: 277s continue 277s 277s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 277s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 277s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 277s print('names in cat = %s' % repr(__pyallitems)) 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('names in cat -> %s' % repr(__pycitems)) 277s if len(__pycitems)==0: 277s __pydummy = ciffile['_space_group_symop.id'] 277s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 277s print('After category creation, names in cat ->' + repr(__pycitems)) 277s 277s __loop_range2 = range(len(ciffile[__pycitems[0]])) 277s for ns in __loop_range2: 277s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 277s bxyz,tran = Closest( axyz,a2,ciffile) 277s 277s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 277s 277s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 277s 277s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 277s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 277s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 277s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 277s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 277s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 277s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 277s def Closest (v,w,ciffile): 277s d = numpy.subtract(v,w) 277s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 277s 277s Closest = list( [drel_runtime.drel_add(v,t),t]) 277s 277s 277s return Closest 277s 277s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 277s def AtomType (s,ciffile): 277s m = len( s) 277s n = 1 277s 277s if m>1 and s[1] not in '0123456789': 277s n = 2 277s 277s 277s if m>2 and s[2] in '+-': 277s n = 3 277s 277s 277s if m>3 and s[3] in '+-': 277s n = 4 277s 277s 277s AtomType = s[0:n] 277s 277s 277s return AtomType 277s 277s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 277s def SymKey (s,ciffile): 277s if s=='.': 277s n = 1 277s 277s else: 277s n = int( s[0]) 277s 277s SymKey = n 277s 277s 277s return SymKey 277s 277s Set sub_subject to space_group_symop 277s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 277s def SymEquiv (c,x,ciffile): 277s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 277s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 277s 277s 277s return SymEquiv 277s 277s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 277s def SymLat (s,ciffile): 277s if s[0]==' ': 277s v = StarList([5,5,5]) 277s 277s else: 277s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 277s 277s SymLat = numpy.subtract(v,5) 277s 277s 277s return SymLat 277s 277s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 277s def SeitzFromJones (j,ciffile): 277s joneschrs = "123456xyz/,+- " 277s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 277s 277s axis = 0 277s 277s sign = 1 277s 277s inum = 0 277s 277s for i in range(0,numpy.subtract(len( j),1)+1,1): 277s c = j[i] 277s if c not in joneschrs: 277s print( 'illegal char in symmetry xyz') 277s 277s 277s if c==' ': 277s continue 277s 277s 277s if c==',': 277s axis = drel_runtime.aug_add(axis,1) 277s inum = 0 277s 277s sign = 1 277s 277s 277s elif c=='+': 277s sign = drel_runtime.drel_dot(+1,1) 277s 277s elif c=='-': 277s sign = drel_runtime.drel_dot(-1,1) 277s 277s elif c=='x': 277s s[axis,0] = sign 277s 277s elif c=='y': 277s s[axis,1] = sign 277s 277s elif c=='z': 277s s[axis,2] = sign 277s 277s else: 277s if inum==0: 277s m = int( c) 277s 277s if inum==1 and c!='/': 277s print( 'illegal num in symmetry xyz') 277s 277s 277s if inum==2: 277s n = int( c) 277s if n==5: 277s print( 'illegal translation in symmetry xyz') 277s 277s 277s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 277s 277s sign = 1 277s 277s 277s 277s inum = drel_runtime.aug_add(inum,1) 277s 277s 277s 277s 277s 277s SeitzFromJones = s 277s 277s 277s return SeitzFromJones 278s 278s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 278s def Symop (n,t,ciffile): 278s d = drel_runtime.drel_add(t,5) 278s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 278s 278s 278s return Symop 278s 278s demo_dic0.1.1 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 278s Doing full dictionary initialisation 278s Target id: _axis.key 278s Target id: _diffrn_scan_axis.key 278s Target id: _axis.vector[3] 278s Target id: _simple_array_axis.vector_convention2 278s Found explicit loop category alias: saa for simple_array_axis 278s Target id: simple_data_axis 278s Set sub_subject to diffrn_scan 278s Set sub_subject to full_frame 278s Set sub_subject to diffrn_scan_simple 278s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 278s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_scan_array_data.scan_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 278s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 278s 278s frame_key = StarList([scan_id,one_frame_id]) 278s 278s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 278s 278s maxprec = 0 278s 278s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list.array_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 278s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 278s precedence = ciffile["_array_structure_list.precedence"][__pi2] 278s 278s maxprec = max( StarList([maxprec,precedence])) 278s 278s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range3 = range(len(ciffile[__pycitems[0]])) 278s for __pi3 in __loop_range3: 278s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 278s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 278s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 278s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 278s 278s 278s 278s 278s 278s 278s 278s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 278s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 278s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 278s 278s 278s 278s 278s Target id: _axis.vector_convention2 278s Target id: _diffrn_detector_element.key 278s Target id: _full_frame.frame_id 278s Target id: array_data 278s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 278s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 278s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 278s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 278s 278s 278s 278s 278s Target id: _diffrn_detector_monolithic_element.key 278s Target id: _diffrn_scan.number_of_detectors 278s Target id: _axis.offset 278s Target id: _array_structure_list_axis.id 278s Target id: _diffrn_scan.frame_id_start 278s Found explicit loop category alias: ds for diffrn_scan 278s Target id: _diffrn_data_frame.detector_element_key 278s Target id: _axis.vector[1] 278s Target id: simple_array_axis 278s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 278s seen_sets = list() 278s seen_axes = list() 278s coupled_sets = list() 278s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 278s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 278s 278s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 278s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 278s 278s else: 278s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 278s 278s 278s 278s coupled_axes = list() 278s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 278s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 278s 278s 278s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_axis.id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 278s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 278s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 278s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 278s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 278s 278s 278s 278s 278s Target id: _scan_array_data.array_data 278s Found explicit loop category alias: sad for scan_array_data 278s Set sub_subject to diffrn_scan 278s Set sub_subject to diffrn_scan_frame 278s Set sub_subject to full_frame 278s Set sub_subject to array_data 278s Target id: _diffrn_detector.number_of_elements 278s Found explicit loop category alias: dd for diffrn_detector 278s Target id: diffrn_scan_simple_frames 278s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 278s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_scan_array_data.scan_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 278s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 278s 278s 278s 278s 278s Target id: _full_frame.id 278s Target id: _simple_array_axis.offset_convention2 278s Found explicit loop category alias: saa for simple_array_axis 278s Target id: _diffrn_scan_simple.axis_id 278s Found explicit loop category alias: dss for diffrn_scan_simple 278s Target id: _axis.vector[2] 278s Target id: _axis.vector 278s Target id: _axis.offset_convention2 278s Target id: _diffrn_data_frame.key 278s Found explicit loop category alias: ddf for diffrn_data_frame 278s Target id: diffrn_scan_frame 278s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 278s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 278s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 278s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 278s 278s 278s 278s Target id: _diffrn_scan.number_of_scanned_axes 278s Found explicit loop category alias: ds for diffrn_scan 278s Target id: _diffrn_scan_frame.key 278s Target id: _full_frame.scan_id 278s Target id: _diffrn_scan_simple_frames.id 278s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 278s Target id: scan_array_data 278s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 278s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 278s 278s 278s 278s Target id: _array_structure_list.id 278s All recursive calls will set allow_defaults to False 278s Recursion watch: call stack: ['_diffrn_detector.id'] 278s Aliases for _diffrn_detector.id: [] 278s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 278s Source dataname set: {'id'} 278s Target dataname set: {'diffrn_id', 'id', 'description', 'make', 'number_of_axes', 'number_of_elements', 'gain_setting', 'layer_thickness'} 278s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 278s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 278s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 278s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 278s Adding _diffrn_detector.id, found pre-existing names: [] 278s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 278s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 278s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 278s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 278s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 278s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 278s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 278s Turning [1] into string 280s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']}. 280s Fixing item order for [] 280s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 280s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 280s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 280s Turning [1] into string 280s q,r = ['ADSCQ210-SN457'] , [1] 280s CIF_CORE3.0.06 is a DDLm dictionary 280s Import mode All applied to following frames 280s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 280s TEMPL_ATTR1.4.08 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:[] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{} 280s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 280s COM_VAL1.4.05 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:[] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{} 280s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 280s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 280s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 280s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 280s Doing full dictionary initialisation 280s Target id: _exptl_crystal_face.hkl 280s Found explicit loop category alias: f for exptl_crystal_face 280s Target id: _geom_bond.distance 280s Found explicit loop category alias: b for geom_bond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _refln.sin_theta_over_lambda 280s Found explicit loop category alias: r for refln 280s Target id: _cell.orthogonal_matrix 280s Found explicit loop category alias: c for cell 280s Target id: _geom_hbond.angle_dha 280s Found explicit loop category alias: a for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _atom_type_scat.dispersion_imag 280s Found explicit loop category alias: q for atom_type_scat 280s Target id: _refine_diff.density_min 280s Target id: geom_bond 280s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 280s dmin = ciffile['_geom.bond_distance_min'] 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for i in __loop_range1: 280s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for j in __loop_range2: 280s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 280s continue 280s 280s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 280s 280s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 280s continue 280s 280s 280s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 280s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 280s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 280s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 280s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 280s 280s 280s 280s 280s 280s 280s Target id: _cell.reciprocal_angle_alpha 280s Found explicit loop category alias: c for cell 280s Target id: _atom_sites_cartn_transform.mat_23 280s Target id: _cell.metric_tensor 280s Found explicit loop category alias: c for cell 280s Target id: _refln.hkl 280s Found explicit loop category alias: r for refln 280s Target id: _refln.a_meas 280s Target id: _refine_ls.f_calc_precision 280s Target id: _geom_hbond.distance_da 280s Found explicit loop category alias: g for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _exptl_crystal.colour 280s Target id: _reflns.limit_min 280s Found explicit loop category alias: t for reflns 280s Target id: _atom_sites_cartn_transform.mat_31 280s Target id: _cell.reciprocal_orthogonal_matrix 280s Target id: _atom_sites_cartn_transform.matrix 280s Target id: _cell_measurement_refln.hkl 280s Found explicit loop category alias: c for cell_measurement_refln 280s Target id: _cell.reciprocal_metric_tensor 280s Found explicit loop category alias: c for cell 280s Target id: _display_colour.rgb 280s Found explicit loop category alias: c for display_colour 280s Target id: _refln.intensity_calc 280s Target id: _refln.b_meas 280s Target id: _space_group.crystal_system 280s Target id: _atom_site_aniso.matrix_u 280s Found explicit loop category alias: a for atom_site_aniso 280s Target id: _refine_diff.density_rms 280s Target id: _diffrn_orient_matrix.ubij 280s Found explicit loop category alias: o for diffrn_orient_matrix 280s Target id: _refln.f_squared_meas_su 280s Target id: _model_site.radius_bond 280s Found explicit loop category alias: m for model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s Target id: _atom_sites_fract_transform.vector 280s Found explicit loop category alias: t for atom_sites_fract_transform 280s Target id: _atom_sites_cartn_transform.vector 280s Target id: _atom_sites_cartn_transform.mat_33 280s Target id: geom_torsion 280s Syntax error at position 1410, line 130858 token =, value = 280s Surrounding text: .atom_site_label_1 = m1.label 280s .atom_site_label_2 *= m2.label 280s .atom_site_label_3 = m3.label 280s 280s Syntax error in method for geom_torsion; leaving as is 280s ("", 'SyntaxError()') 280s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 280s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 280s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 280s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 280s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 280s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 280s tok = call_errorfunc(self.errorfunc, errtoken, self) 280s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 280s r = errorfunc(token) 280s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 280s raise SyntaxError 280s None 280s Target id: _refln.a_calc 280s Target id: _atom_site.cartn_xyz 280s Found explicit loop category alias: a for atom_site 280s Target id: _cell.reciprocal_length_c 280s Target id: _refln.f_squared_meas 280s Target id: _cell.vector_a 280s Target id: _cell.convert_uiso_to_uij 280s Found explicit loop category alias: c for cell 280s Target id: _space_group_symop.seitz_matrix 280s Target id: _atom_site_aniso.matrix_b 280s Found explicit loop category alias: a for atom_site_aniso 280s Target id: _geom_hbond.distance_ha 280s Found explicit loop category alias: g for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _model_site.radius_contact 280s Found explicit loop category alias: m for model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s Target id: atom_type 280s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 280s typelist = list() 280s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_atom_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 280s if type not in typelist: 280s typelist = drel_runtime.aug_append(typelist,type) 280s 280s 280s 280s for type in copy(typelist): 280s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 280s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 280s 280s 280s 280s Target id: geom_contact 280s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 280s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 280s 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for __pi2 in __loop_range2: 280s if ciffile["_model_site.symop"][__pi2]!='1_555': 280s continue 280s 280s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 280s 280s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 280s 280s label = ciffile["_model_site.label"][__pi2] 280s 280s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_space_group_symop.id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range3 = range(len(ciffile[__pycitems[0]])) 280s for ns in __loop_range3: 280s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 280s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 280s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 280s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 280s tran = list( StarList([i,j,k])) 280s bxyz = drel_runtime.drel_add(axyz,tran) 280s 280s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 280s 280s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 280s 280s if dradc: 280s continue 280s 280s 280s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 280s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 280s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 280s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 280s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s Target id: _atom_type.radius_contact 280s Target id: _atom_sites_cartn_transform.mat_22 280s Target id: _space_group_symop.rt 280s Target id: _space_group_symop.id 280s Target id: _refln.f_meas 280s Target id: _cell.reciprocal_angle_gamma 280s Found explicit loop category alias: c for cell 280s Target id: geom_angle 280s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 280s dmin = ciffile['_geom.bond_distance_min'] 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for i in __loop_range1: 280s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for j in __loop_range2: 280s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 280s continue 280s 280s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 280s 280s d1 = numpy.linalg.norm( v1) 280s 280s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 280s continue 280s 280s 280s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 280s 280s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range3 = range(len(ciffile[__pycitems[0]])) 280s __loop_range3 = [a for a in __loop_range3 if a > j] 280s for k in __loop_range3: 280s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 280s continue 280s 280s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 280s 280s d2 = numpy.linalg.norm( v2) 280s 280s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 280s continue 280s 280s 280s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 280s 280s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 280s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 280s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 280s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 280s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 280s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 280s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 280s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 280s 280s 280s 280s 280s 280s 280s 280s 280s Target id: _atom_sites_fract_transform.matrix 280s Found explicit loop category alias: a for atom_sites_fract_transform 280s Target id: _diffrn_refln.hkl 280s Found explicit loop category alias: a for diffrn_refln 280s Target id: _atom_sites_cartn_transform.mat_32 280s Target id: _cell.reciprocal_length_a 280s Target id: _exptl_crystal.f_000 280s Target id: _diffrn_reflns.limit_max 280s Found explicit loop category alias: t for diffrn_reflns 280s Target id: _geom_angle.value 280s Found explicit loop category alias: a for geom_angle 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _diffrn_orient_refln.hkl 280s Found explicit loop category alias: a for diffrn_orient_refln 280s Target id: _cell.atomic_mass 280s Target id: _refln.f_complex 280s Found explicit loop category alias: r for refln 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type_scat 280s Target id: _refln.d_spacing 280s Target id: _diffrn_reflns.limit_min 280s Found explicit loop category alias: t for diffrn_reflns 280s Target id: _atom_site.type_symbol 280s Target id: _refln.form_factor_table 280s Found explicit loop category alias: r for refln 280s Target id: _atom_sites_cartn_transform.mat_11 280s Target id: _refine_ls.r_factor_all 280s Target id: _refln.phase_calc 280s Target id: _cell.vector_c 280s Target id: _atom_type.key 280s Target id: _model_site.adp_eigen_system 280s Target id: _geom_contact.distance 280s Found explicit loop category alias: c for geom_contact 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _cell.reciprocal_vector_b 280s Found explicit loop category alias: c for cell 280s Target id: _reflns.limit_max 280s Found explicit loop category alias: t for reflns 280s Target id: _refine_diff.density_max 280s Target id: _refln.b_calc 280s Target id: _atom_sites_cartn_transform.mat_12 280s Target id: _diffrn_standard_refln.hkl 280s Found explicit loop category alias: d for diffrn_standard_refln 280s Target id: _atom_type.number_in_cell 280s Found explicit loop category alias: t for atom_type 280s Target id: _space_group_symop.t 280s Target id: _space_group.multiplicity 280s Target id: _cell.reciprocal_vector_c 280s Found explicit loop category alias: c for cell 280s Target id: _model_site.cartn_xyz 280s Found explicit loop category alias: m for model_site 280s Target id: _refln.f_calc 280s Target id: _exptl_crystal.density_diffrn 280s Target id: _geom_hbond.distance_dh 280s Found explicit loop category alias: g for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _atom_sites_cartn_transform.mat_21 280s Target id: model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 280s atomlist = list() 280s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_atom_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 280s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 280s 280s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 280s 280s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 280s 280s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 280s 280s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 280s 280s 280s molelist = list() 280s dmin = ciffile['_geom.bond_distance_min'] 280s m = 0 280s n = 0 280s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 280s if m1!=0: 280s continue 280s 280s m = drel_runtime.aug_add(m,1) 280s 280s n = drel_runtime.aug_add(n,1) 280s 280s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 280s 280s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 280s 280s while True: 280s connect = "no" 280s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 280s if m2!=m: 280s continue 280s 280s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 280s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 280s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_space_group_symop.id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for ns in __loop_range2: 280s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 280s bxyz,tran = Closest( axyz,a2,ciffile) 280s 280s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 280s 280s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 280s 280s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 281s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 281s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 281s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 281s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 281s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 281s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 281s def Closest (v,w,ciffile): 281s d = numpy.subtract(v,w) 281s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 281s 281s Closest = list( [drel_runtime.drel_add(v,t),t]) 281s 281s 281s return Closest 281s 281s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 281s def AtomType (s,ciffile): 281s m = len( s) 281s n = 1 281s 281s if m>1 and s[1] not in '0123456789': 281s n = 2 281s 281s 281s if m>2 and s[2] in '+-': 281s n = 3 281s 281s 281s if m>3 and s[3] in '+-': 281s n = 4 281s 281s 281s AtomType = s[0:n] 281s 281s 281s return AtomType 281s 281s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 281s def SymKey (s,ciffile): 281s if s=='.': 281s n = 1 281s 281s else: 281s n = int( s[0]) 281s 281s SymKey = n 281s 281s 281s return SymKey 281s 281s Set sub_subject to space_group_symop 281s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 281s def SymEquiv (c,x,ciffile): 281s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 281s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 281s 281s 281s return SymEquiv 281s 281s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 281s def SymLat (s,ciffile): 281s if s[0]==' ': 281s v = StarList([5,5,5]) 281s 281s else: 281s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 281s 281s SymLat = numpy.subtract(v,5) 281s 281s 281s return SymLat 281s 281s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 281s def SeitzFromJones (j,ciffile): 281s joneschrs = "123456xyz/,+- " 281s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 281s 281s axis = 0 281s 281s sign = 1 281s 281s inum = 0 281s 281s for i in range(0,numpy.subtract(len( j),1)+1,1): 281s c = j[i] 281s if c not in joneschrs: 281s print( 'illegal char in symmetry xyz') 281s 281s 281s if c==' ': 281s continue 281s 281s 281s if c==',': 281s axis = drel_runtime.aug_add(axis,1) 281s inum = 0 281s 281s sign = 1 281s 281s 281s elif c=='+': 281s sign = drel_runtime.drel_dot(+1,1) 281s 281s elif c=='-': 281s sign = drel_runtime.drel_dot(-1,1) 281s 281s elif c=='x': 281s s[axis,0] = sign 281s 281s elif c=='y': 281s s[axis,1] = sign 281s 281s elif c=='z': 281s s[axis,2] = sign 281s 281s else: 281s if inum==0: 281s m = int( c) 281s 281s if inum==1 and c!='/': 281s print( 'illegal num in symmetry xyz') 281s 281s 281s if inum==2: 281s n = int( c) 281s if n==5: 281s print( 'illegal translation in symmetry xyz') 281s 281s 281s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 281s 281s sign = 1 281s 281s 281s 281s inum = drel_runtime.aug_add(inum,1) 281s 281s 281s 281s 281s 281s SeitzFromJones = s 281s 281s 281s return SeitzFromJones 281s 281s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 281s def Symop (n,t,ciffile): 281s d = drel_runtime.drel_add(t,5) 281s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 281s 281s 281s return Symop 281s 281s demo_dic0.1.1 is a DDLm dictionary 281s Import mode All applied to following frames 281s [] 281s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 281s Expansion list:{} 281s Expansion cat/obj values: {} 281s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 281s Doing full dictionary initialisation 281s Target id: _axis.key 281s Target id: _diffrn_scan_axis.key 281s Target id: _axis.vector[3] 281s Target id: _simple_array_axis.vector_convention2 281s Found explicit loop category alias: saa for simple_array_axis 281s Target id: simple_data_axis 281s Set sub_subject to diffrn_scan 281s Set sub_subject to full_frame 281s Set sub_subject to diffrn_scan_simple 281s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 281s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_scan_array_data.scan_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 281s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 281s 281s frame_key = StarList([scan_id,one_frame_id]) 281s 281s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 281s 281s maxprec = 0 281s 281s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list.array_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 281s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 281s precedence = ciffile["_array_structure_list.precedence"][__pi2] 281s 281s maxprec = max( StarList([maxprec,precedence])) 281s 281s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range3 = range(len(ciffile[__pycitems[0]])) 281s for __pi3 in __loop_range3: 281s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 281s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 281s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 281s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 281s 281s 281s 281s 281s 281s 281s 281s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 281s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 281s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 281s 281s 281s 281s 281s Target id: _axis.vector_convention2 281s Target id: _diffrn_detector_element.key 281s Target id: _full_frame.frame_id 281s Target id: array_data 281s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 281s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 281s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 281s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 281s 281s 281s 281s 281s Target id: _diffrn_detector_monolithic_element.key 281s Target id: _diffrn_scan.number_of_detectors 281s Target id: _axis.offset 281s Target id: _array_structure_list_axis.id 281s Target id: _diffrn_scan.frame_id_start 281s Found explicit loop category alias: ds for diffrn_scan 281s Target id: _diffrn_data_frame.detector_element_key 281s Target id: _axis.vector[1] 281s Target id: simple_array_axis 281s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 281s seen_sets = list() 281s seen_axes = list() 281s coupled_sets = list() 281s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 281s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 281s 281s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 281s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 281s 281s else: 281s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 281s 281s 281s 281s coupled_axes = list() 281s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 281s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 281s 281s 281s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_axis.id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 281s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 281s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 281s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 281s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 281s 281s 281s 281s 281s Target id: _scan_array_data.array_data 281s Found explicit loop category alias: sad for scan_array_data 281s Set sub_subject to diffrn_scan 281s Set sub_subject to diffrn_scan_frame 281s Set sub_subject to full_frame 281s Set sub_subject to array_data 281s Target id: _diffrn_detector.number_of_elements 281s Found explicit loop category alias: dd for diffrn_detector 281s Target id: diffrn_scan_simple_frames 281s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 281s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_scan_array_data.scan_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 281s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 281s 281s 281s 281s 281s Target id: _full_frame.id 281s Target id: _simple_array_axis.offset_convention2 281s Found explicit loop category alias: saa for simple_array_axis 281s Target id: _diffrn_scan_simple.axis_id 281s Found explicit loop category alias: dss for diffrn_scan_simple 281s Target id: _axis.vector[2] 281s Target id: _axis.vector 281s Target id: _axis.offset_convention2 281s Target id: _diffrn_data_frame.key 281s Found explicit loop category alias: ddf for diffrn_data_frame 281s Target id: diffrn_scan_frame 281s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 281s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 281s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 281s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 281s 281s 281s 281s Target id: _diffrn_scan.number_of_scanned_axes 281s Found explicit loop category alias: ds for diffrn_scan 281s Target id: _diffrn_scan_frame.key 281s Target id: _full_frame.scan_id 281s Target id: _diffrn_scan_simple_frames.id 281s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 281s Target id: scan_array_data 281s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 281s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 281s 281s 281s 281s Target id: _array_structure_list.id 281s All recursive calls will set allow_defaults to False 281s Recursion watch: call stack: ['_axis.key'] 281s Aliases for _axis.key: [] 281s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 281s Source dataname set: {'id', 'vector', 'vector_convention2', 'type', 'offset'} 281s Target dataname set: {'offset_2', 'vector', 'vector_3', 'equipment_component', 'offset', 'key', 'id', 'offset_convention2', 'vector_convention2', 'rotation', 'offset_1', 'system', 'rotation_axis', 'type', 'vector_2', 'equipment', 'vector_1', 'depends_on', 'offset_3'} 281s Projecting through following datanames from detector_axis to axis{'vector', 'vector_convention2', 'type', 'offset'} 281s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 281s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 281s Aliases for _detector_axis.vector_convention2: [] 281s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 281s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 281s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 281s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 281s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 281s Source dataname set: {'offset', 'id', 'vector', 'type'} 281s Target dataname set: {'offset_2', 'vector', 'vector_3', 'equipment_component', 'offset', 'key', 'id', 'offset_convention2', 'vector_convention2', 'rotation', 'offset_1', 'system', 'rotation_axis', 'type', 'vector_2', 'equipment', 'vector_1', 'depends_on', 'offset_3'} 281s Projecting through following datanames from goniometer_axis to axis{'offset', 'vector', 'type'} 281s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 281s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 281s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 281s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 281s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 281s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 281s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 281s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 281s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 281s Adding _axis.key, found pre-existing names: [] 281s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 281s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 281s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 281s Adding _axis.vector, found pre-existing names: ['_axis.key'] 281s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 281s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']} 281s Adding _axis.type, found pre-existing names: ['_axis.key', '_axis.vector'] 281s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 281s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type']} 281s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.type', '_axis.vector'] 281s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 281s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']] 283s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset']}. 283s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector'] 283s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 283s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 283s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset', '_axis.equipment']} 283s Fixing item order for ['_axis.key'] 283s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 283s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 283s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 283s CIF_CORE3.0.06 is a DDLm dictionary 283s Import mode All applied to following frames 283s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 283s TEMPL_ATTR1.4.08 is a DDLm dictionary 283s Import mode All applied to following frames 283s [] 283s Loopable cats:[] 283s Expansion list:{} 283s Expansion cat/obj values: {} 283s Keys for categories{} 283s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 283s COM_VAL1.4.05 is a DDLm dictionary 283s Import mode All applied to following frames 283s [] 283s Loopable cats:[] 283s Expansion list:{} 283s Expansion cat/obj values: {} 283s Keys for categories{} 283s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 283s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 283s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 283s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 284s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 284s Doing full dictionary initialisation 284s Target id: _exptl_crystal_face.hkl 284s Found explicit loop category alias: f for exptl_crystal_face 284s Target id: _geom_bond.distance 284s Found explicit loop category alias: b for geom_bond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _refln.sin_theta_over_lambda 284s Found explicit loop category alias: r for refln 284s Target id: _cell.orthogonal_matrix 284s Found explicit loop category alias: c for cell 284s Target id: _geom_hbond.angle_dha 284s Found explicit loop category alias: a for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _atom_type_scat.dispersion_imag 284s Found explicit loop category alias: q for atom_type_scat 284s Target id: _refine_diff.density_min 284s Target id: geom_bond 284s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 284s dmin = ciffile['_geom.bond_distance_min'] 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for i in __loop_range1: 284s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for j in __loop_range2: 284s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 284s continue 284s 284s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 284s 284s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 284s continue 284s 284s 284s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 284s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 284s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 284s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 284s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 284s 284s 284s 284s 284s 284s 284s Target id: _cell.reciprocal_angle_alpha 284s Found explicit loop category alias: c for cell 284s Target id: _atom_sites_cartn_transform.mat_23 284s Target id: _cell.metric_tensor 284s Found explicit loop category alias: c for cell 284s Target id: _refln.hkl 284s Found explicit loop category alias: r for refln 284s Target id: _refln.a_meas 284s Target id: _refine_ls.f_calc_precision 284s Target id: _geom_hbond.distance_da 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _exptl_crystal.colour 284s Target id: _reflns.limit_min 284s Found explicit loop category alias: t for reflns 284s Target id: _atom_sites_cartn_transform.mat_31 284s Target id: _cell.reciprocal_orthogonal_matrix 284s Target id: _atom_sites_cartn_transform.matrix 284s Target id: _cell_measurement_refln.hkl 284s Found explicit loop category alias: c for cell_measurement_refln 284s Target id: _cell.reciprocal_metric_tensor 284s Found explicit loop category alias: c for cell 284s Target id: _display_colour.rgb 284s Found explicit loop category alias: c for display_colour 284s Target id: _refln.intensity_calc 284s Target id: _refln.b_meas 284s Target id: _space_group.crystal_system 284s Target id: _atom_site_aniso.matrix_u 284s Found explicit loop category alias: a for atom_site_aniso 284s Target id: _refine_diff.density_rms 284s Target id: _diffrn_orient_matrix.ubij 284s Found explicit loop category alias: o for diffrn_orient_matrix 284s Target id: _refln.f_squared_meas_su 284s Target id: _model_site.radius_bond 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Target id: _atom_sites_fract_transform.vector 284s Found explicit loop category alias: t for atom_sites_fract_transform 284s Target id: _atom_sites_cartn_transform.vector 284s Target id: _atom_sites_cartn_transform.mat_33 284s Target id: geom_torsion 284s Syntax error at position 1410, line 137579 token =, value = 284s Surrounding text: .atom_site_label_1 = m1.label 284s .atom_site_label_2 *= m2.label 284s .atom_site_label_3 = m3.label 284s 284s Syntax error in method for geom_torsion; leaving as is 284s ("", 'SyntaxError()') 284s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 284s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 284s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 284s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 284s tok = call_errorfunc(self.errorfunc, errtoken, self) 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 284s r = errorfunc(token) 284s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 284s raise SyntaxError 284s None 284s Target id: _refln.a_calc 284s Target id: _atom_site.cartn_xyz 284s Found explicit loop category alias: a for atom_site 284s Target id: _cell.reciprocal_length_c 284s Target id: _refln.f_squared_meas 284s Target id: _cell.vector_a 284s Target id: _cell.convert_uiso_to_uij 284s Found explicit loop category alias: c for cell 284s Target id: _space_group_symop.seitz_matrix 284s Target id: _atom_site_aniso.matrix_b 284s Found explicit loop category alias: a for atom_site_aniso 284s Target id: _geom_hbond.distance_ha 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _model_site.radius_contact 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Target id: atom_type 284s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 284s typelist = list() 284s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_atom_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 284s if type not in typelist: 284s typelist = drel_runtime.aug_append(typelist,type) 284s 284s 284s 284s for type in copy(typelist): 284s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 284s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 284s 284s 284s 284s Target id: geom_contact 284s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 284s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 284s 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for __pi2 in __loop_range2: 284s if ciffile["_model_site.symop"][__pi2]!='1_555': 284s continue 284s 284s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 284s 284s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 284s 284s label = ciffile["_model_site.label"][__pi2] 284s 284s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_space_group_symop.id'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range3 = range(len(ciffile[__pycitems[0]])) 284s for ns in __loop_range3: 284s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 284s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s tran = list( StarList([i,j,k])) 284s bxyz = drel_runtime.drel_add(axyz,tran) 284s 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 284s 284s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 284s 284s if dradc: 284s continue 284s 284s 284s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 284s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 284s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 284s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 284s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s Target id: _atom_type.radius_contact 284s Target id: _atom_sites_cartn_transform.mat_22 284s Target id: _space_group_symop.rt 284s Target id: _space_group_symop.id 284s Target id: _refln.f_meas 284s Target id: _cell.reciprocal_angle_gamma 284s Found explicit loop category alias: c for cell 284s Target id: geom_angle 284s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 284s dmin = ciffile['_geom.bond_distance_min'] 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for i in __loop_range1: 284s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for j in __loop_range2: 284s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 284s continue 284s 284s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 284s 284s d1 = numpy.linalg.norm( v1) 284s 284s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 284s continue 284s 284s 284s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 284s 284s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range3 = range(len(ciffile[__pycitems[0]])) 284s __loop_range3 = [a for a in __loop_range3 if a > j] 284s for k in __loop_range3: 284s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 284s continue 284s 284s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 284s 284s d2 = numpy.linalg.norm( v2) 284s 284s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 284s continue 284s 284s 284s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 284s 284s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 284s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 284s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 284s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 284s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 284s 284s 284s 284s 284s 284s 284s 284s 284s Target id: _atom_sites_fract_transform.matrix 284s Found explicit loop category alias: a for atom_sites_fract_transform 284s Target id: _diffrn_refln.hkl 284s Found explicit loop category alias: a for diffrn_refln 284s Target id: _atom_sites_cartn_transform.mat_32 284s Target id: _cell.reciprocal_length_a 284s Target id: _exptl_crystal.f_000 284s Target id: _diffrn_reflns.limit_max 284s Found explicit loop category alias: t for diffrn_reflns 284s Target id: _geom_angle.value 284s Found explicit loop category alias: a for geom_angle 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _diffrn_orient_refln.hkl 284s Found explicit loop category alias: a for diffrn_orient_refln 284s Target id: _cell.atomic_mass 284s Target id: _refln.f_complex 284s Found explicit loop category alias: r for refln 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type_scat 284s Target id: _refln.d_spacing 284s Target id: _diffrn_reflns.limit_min 284s Found explicit loop category alias: t for diffrn_reflns 284s Target id: _atom_site.type_symbol 284s Target id: _refln.form_factor_table 284s Found explicit loop category alias: r for refln 284s Target id: _atom_sites_cartn_transform.mat_11 284s Target id: _refine_ls.r_factor_all 284s Target id: _refln.phase_calc 284s Target id: _cell.vector_c 284s Target id: _atom_type.key 284s Target id: _model_site.adp_eigen_system 284s Target id: _geom_contact.distance 284s Found explicit loop category alias: c for geom_contact 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _cell.reciprocal_vector_b 284s Found explicit loop category alias: c for cell 284s Target id: _reflns.limit_max 284s Found explicit loop category alias: t for reflns 284s Target id: _refine_diff.density_max 284s Target id: _refln.b_calc 284s Target id: _atom_sites_cartn_transform.mat_12 284s Target id: _diffrn_standard_refln.hkl 284s Found explicit loop category alias: d for diffrn_standard_refln 284s Target id: _atom_type.number_in_cell 284s Found explicit loop category alias: t for atom_type 284s Target id: _space_group_symop.t 284s Target id: _space_group.multiplicity 284s Target id: _cell.reciprocal_vector_c 284s Found explicit loop category alias: c for cell 284s Target id: _model_site.cartn_xyz 284s Found explicit loop category alias: m for model_site 284s Target id: _refln.f_calc 284s Target id: _exptl_crystal.density_diffrn 284s Target id: _geom_hbond.distance_dh 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _atom_sites_cartn_transform.mat_21 284s Target id: model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 284s atomlist = list() 284s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_atom_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 284s 284s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 284s 284s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 284s 284s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 284s 284s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 284s 284s 284s molelist = list() 284s dmin = ciffile['_geom.bond_distance_min'] 284s m = 0 284s n = 0 284s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 284s if m1!=0: 284s continue 284s 284s m = drel_runtime.aug_add(m,1) 284s 284s n = drel_runtime.aug_add(n,1) 284s 284s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 284s 284s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 284s 284s while True: 284s connect = "no" 284s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 284s if m2!=m: 284s continue 284s 284s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 284s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_space_group_symop.id'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for ns in __loop_range2: 284s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 284s bxyz,tran = Closest( axyz,a2,ciffile) 284s 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 284s 284s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 284s 284s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 284s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 284s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 284s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 284s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 284s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 284s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 284s def Closest (v,w,ciffile): 284s d = numpy.subtract(v,w) 284s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 284s 284s Closest = list( [drel_runtime.drel_add(v,t),t]) 284s 284s 284s return Closest 284s 284s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 284s def AtomType (s,ciffile): 284s m = len( s) 284s n = 1 284s 284s if m>1 and s[1] not in '0123456789': 284s n = 2 284s 284s 284s if m>2 and s[2] in '+-': 284s n = 3 284s 284s 284s if m>3 and s[3] in '+-': 284s n = 4 284s 284s 284s AtomType = s[0:n] 284s 284s 284s return AtomType 284s 284s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 284s def SymKey (s,ciffile): 284s if s=='.': 284s n = 1 284s 284s else: 284s n = int( s[0]) 284s 284s SymKey = n 284s 284s 284s return SymKey 284s 284s Set sub_subject to space_group_symop 284s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 284s def SymEquiv (c,x,ciffile): 284s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 284s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 284s 284s 284s return SymEquiv 284s 284s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 284s def SymLat (s,ciffile): 284s if s[0]==' ': 284s v = StarList([5,5,5]) 284s 284s else: 284s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 284s 284s SymLat = numpy.subtract(v,5) 284s 284s 284s return SymLat 284s 284s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 284s def SeitzFromJones (j,ciffile): 284s joneschrs = "123456xyz/,+- " 284s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 284s 284s axis = 0 284s 284s sign = 1 284s 284s inum = 0 284s 284s for i in range(0,numpy.subtract(len( j),1)+1,1): 284s c = j[i] 284s if c not in joneschrs: 284s print( 'illegal char in symmetry xyz') 284s 284s 284s if c==' ': 284s continue 284s 284s 284s if c==',': 284s axis = drel_runtime.aug_add(axis,1) 284s inum = 0 284s 284s sign = 1 284s 284s 284s elif c=='+': 284s sign = drel_runtime.drel_dot(+1,1) 284s 284s elif c=='-': 284s sign = drel_runtime.drel_dot(-1,1) 284s 284s elif c=='x': 284s s[axis,0] = sign 284s 284s elif c=='y': 284s s[axis,1] = sign 284s 284s elif c=='z': 284s s[axis,2] = sign 284s 284s else: 284s if inum==0: 284s m = int( c) 284s 284s if inum==1 and c!='/': 284s print( 'illegal num in symmetry xyz') 284s 284s 284s if inum==2: 284s n = int( c) 284s if n==5: 284s print( 'illegal translation in symmetry xyz') 284s 284s 284s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 284s 284s sign = 1 284s 284s 284s 284s inum = drel_runtime.aug_add(inum,1) 284s 284s 284s 284s 284s 284s SeitzFromJones = s 284s 284s 284s return SeitzFromJones 285s 285s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 285s def Symop (n,t,ciffile): 285s d = drel_runtime.drel_add(t,5) 285s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 285s 285s 285s return Symop 285s 285s demo_dic0.1.1 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 285s Doing full dictionary initialisation 285s Target id: _axis.key 285s Target id: _diffrn_scan_axis.key 285s Target id: _axis.vector[3] 285s Target id: _simple_array_axis.vector_convention2 285s Found explicit loop category alias: saa for simple_array_axis 285s Target id: simple_data_axis 285s Set sub_subject to diffrn_scan 285s Set sub_subject to full_frame 285s Set sub_subject to diffrn_scan_simple 285s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 285s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_scan_array_data.scan_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 285s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 285s 285s frame_key = StarList([scan_id,one_frame_id]) 285s 285s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 285s 285s maxprec = 0 285s 285s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list.array_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 285s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 285s precedence = ciffile["_array_structure_list.precedence"][__pi2] 285s 285s maxprec = max( StarList([maxprec,precedence])) 285s 285s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range3 = range(len(ciffile[__pycitems[0]])) 285s for __pi3 in __loop_range3: 285s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 285s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 285s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 285s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 285s 285s 285s 285s 285s 285s 285s 285s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 285s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 285s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 285s 285s 285s 285s 285s Target id: _axis.vector_convention2 285s Target id: _diffrn_detector_element.key 285s Target id: _full_frame.frame_id 285s Target id: array_data 285s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 285s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 285s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 285s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 285s 285s 285s 285s 285s Target id: _diffrn_detector_monolithic_element.key 285s Target id: _diffrn_scan.number_of_detectors 285s Target id: _axis.offset 285s Target id: _array_structure_list_axis.id 285s Target id: _diffrn_scan.frame_id_start 285s Found explicit loop category alias: ds for diffrn_scan 285s Target id: _diffrn_data_frame.detector_element_key 285s Target id: _axis.vector[1] 285s Target id: simple_array_axis 285s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 285s seen_sets = list() 285s seen_axes = list() 285s coupled_sets = list() 285s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 285s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 285s 285s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 285s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 285s 285s else: 285s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 285s 285s 285s 285s coupled_axes = list() 285s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 285s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 285s 285s 285s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_axis.id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 285s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 285s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 285s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 285s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 285s 285s 285s 285s 285s Target id: _scan_array_data.array_data 285s Found explicit loop category alias: sad for scan_array_data 285s Set sub_subject to diffrn_scan 285s Set sub_subject to diffrn_scan_frame 285s Set sub_subject to full_frame 285s Set sub_subject to array_data 285s Target id: _diffrn_detector.number_of_elements 285s Found explicit loop category alias: dd for diffrn_detector 285s Target id: diffrn_scan_simple_frames 285s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 285s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_scan_array_data.scan_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 285s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 285s 285s 285s 285s 285s Target id: _full_frame.id 285s Target id: _simple_array_axis.offset_convention2 285s Found explicit loop category alias: saa for simple_array_axis 285s Target id: _diffrn_scan_simple.axis_id 285s Found explicit loop category alias: dss for diffrn_scan_simple 285s Target id: _axis.vector[2] 285s Target id: _axis.vector 285s Target id: _axis.offset_convention2 285s Target id: _diffrn_data_frame.key 285s Found explicit loop category alias: ddf for diffrn_data_frame 285s Target id: diffrn_scan_frame 285s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 285s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 285s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 285s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 285s 285s 285s 285s Target id: _diffrn_scan.number_of_scanned_axes 285s Found explicit loop category alias: ds for diffrn_scan 285s Target id: _diffrn_scan_frame.key 285s Target id: _full_frame.scan_id 285s Target id: _diffrn_scan_simple_frames.id 285s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 285s Target id: scan_array_data 285s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 285s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 285s 285s 285s 285s Target id: _array_structure_list.id 285s All recursive calls will set allow_defaults to False 285s Recursion watch: call stack: ['_diffrn_data_frame.key'] 285s Aliases for _diffrn_data_frame.key: [] 285s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 285s Using _full_frame.id to populate _diffrn_data_frame.key 285s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 285s Source dataname set: {'id', 'detector_element_id', 'binary_id', 'frame_id', 'array_id', 'scan_id', 'detector_element_key'} 285s Target dataname set: {'id', 'center_slow', 'details', 'detector_element_id', 'binary_id', 'detector_id', 'array_id', 'center_fast', 'scan_id', 'array_section_id', 'center_units', 'detector_element_key', 'key'} 285s Projecting through following datanames from full_frame to diffrn_data_frame{'detector_element_id', 'binary_id', 'array_id', 'scan_id'} 285s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 285s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 285s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 285s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 285s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 285s Adding _diffrn_data_frame.key, found pre-existing names: [] 285s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 285s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 285s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 285s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key'] 285s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 285s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id']} 285s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 285s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 285s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']} 285s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 285s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 285s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id']} 285s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 285s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 285s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 287s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id']}. 287s Fixing item order for ['_diffrn_data_frame.key'] 287s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 287s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 287s CIF_CORE3.0.06 is a DDLm dictionary 287s Import mode All applied to following frames 287s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 287s TEMPL_ATTR1.4.08 is a DDLm dictionary 287s Import mode All applied to following frames 287s [] 287s Loopable cats:[] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{} 287s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 287s COM_VAL1.4.05 is a DDLm dictionary 287s Import mode All applied to following frames 287s [] 287s Loopable cats:[] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{} 287s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 287s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 287s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 287s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 287s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 287s Doing full dictionary initialisation 287s Target id: _exptl_crystal_face.hkl 287s Found explicit loop category alias: f for exptl_crystal_face 287s Target id: _geom_bond.distance 287s Found explicit loop category alias: b for geom_bond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _refln.sin_theta_over_lambda 287s Found explicit loop category alias: r for refln 287s Target id: _cell.orthogonal_matrix 287s Found explicit loop category alias: c for cell 287s Target id: _geom_hbond.angle_dha 287s Found explicit loop category alias: a for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _atom_type_scat.dispersion_imag 287s Found explicit loop category alias: q for atom_type_scat 287s Target id: _refine_diff.density_min 287s Target id: geom_bond 287s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 287s dmin = ciffile['_geom.bond_distance_min'] 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for i in __loop_range1: 287s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for j in __loop_range2: 287s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 287s continue 287s 287s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 287s 287s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 287s continue 287s 287s 287s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 287s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 287s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 287s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 287s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 287s 287s 287s 287s 287s 287s 287s Target id: _cell.reciprocal_angle_alpha 287s Found explicit loop category alias: c for cell 287s Target id: _atom_sites_cartn_transform.mat_23 287s Target id: _cell.metric_tensor 287s Found explicit loop category alias: c for cell 287s Target id: _refln.hkl 287s Found explicit loop category alias: r for refln 287s Target id: _refln.a_meas 287s Target id: _refine_ls.f_calc_precision 287s Target id: _geom_hbond.distance_da 287s Found explicit loop category alias: g for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _exptl_crystal.colour 287s Target id: _reflns.limit_min 287s Found explicit loop category alias: t for reflns 287s Target id: _atom_sites_cartn_transform.mat_31 287s Target id: _cell.reciprocal_orthogonal_matrix 287s Target id: _atom_sites_cartn_transform.matrix 287s Target id: _cell_measurement_refln.hkl 287s Found explicit loop category alias: c for cell_measurement_refln 287s Target id: _cell.reciprocal_metric_tensor 287s Found explicit loop category alias: c for cell 287s Target id: _display_colour.rgb 287s Found explicit loop category alias: c for display_colour 287s Target id: _refln.intensity_calc 287s Target id: _refln.b_meas 287s Target id: _space_group.crystal_system 287s Target id: _atom_site_aniso.matrix_u 287s Found explicit loop category alias: a for atom_site_aniso 287s Target id: _refine_diff.density_rms 287s Target id: _diffrn_orient_matrix.ubij 287s Found explicit loop category alias: o for diffrn_orient_matrix 287s Target id: _refln.f_squared_meas_su 287s Target id: _model_site.radius_bond 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Target id: _atom_sites_fract_transform.vector 287s Found explicit loop category alias: t for atom_sites_fract_transform 287s Target id: _atom_sites_cartn_transform.vector 287s Target id: _atom_sites_cartn_transform.mat_33 287s Target id: geom_torsion 287s Syntax error at position 1410, line 144300 token =, value = 287s Surrounding text: .atom_site_label_1 = m1.label 287s .atom_site_label_2 *= m2.label 287s .atom_site_label_3 = m3.label 287s 287s Syntax error in method for geom_torsion; leaving as is 287s ("", 'SyntaxError()') 287s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 287s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 287s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 287s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 287s tok = call_errorfunc(self.errorfunc, errtoken, self) 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 287s r = errorfunc(token) 287s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 287s raise SyntaxError 287s None 287s Target id: _refln.a_calc 287s Target id: _atom_site.cartn_xyz 287s Found explicit loop category alias: a for atom_site 287s Target id: _cell.reciprocal_length_c 287s Target id: _refln.f_squared_meas 287s Target id: _cell.vector_a 287s Target id: _cell.convert_uiso_to_uij 287s Found explicit loop category alias: c for cell 287s Target id: _space_group_symop.seitz_matrix 287s Target id: _atom_site_aniso.matrix_b 287s Found explicit loop category alias: a for atom_site_aniso 287s Target id: _geom_hbond.distance_ha 287s Found explicit loop category alias: g for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _model_site.radius_contact 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Target id: atom_type 287s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 287s typelist = list() 287s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_atom_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 287s if type not in typelist: 287s typelist = drel_runtime.aug_append(typelist,type) 287s 287s 287s 287s for type in copy(typelist): 287s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 287s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 287s 287s 287s 287s Target id: geom_contact 287s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 287s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 287s 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s if ciffile["_model_site.symop"][__pi2]!='1_555': 287s continue 287s 287s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 287s 287s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 287s 287s label = ciffile["_model_site.label"][__pi2] 287s 287s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_space_group_symop.id'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range3 = range(len(ciffile[__pycitems[0]])) 287s for ns in __loop_range3: 287s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 287s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s tran = list( StarList([i,j,k])) 287s bxyz = drel_runtime.drel_add(axyz,tran) 287s 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 287s 287s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 287s 287s if dradc: 287s continue 287s 287s 287s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 287s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 287s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 287s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 287s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s Target id: _atom_type.radius_contact 287s Target id: _atom_sites_cartn_transform.mat_22 287s Target id: _space_group_symop.rt 287s Target id: _space_group_symop.id 287s Target id: _refln.f_meas 287s Target id: _cell.reciprocal_angle_gamma 287s Found explicit loop category alias: c for cell 287s Target id: geom_angle 287s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 287s dmin = ciffile['_geom.bond_distance_min'] 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for i in __loop_range1: 287s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for j in __loop_range2: 287s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 287s continue 287s 287s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 287s 287s d1 = numpy.linalg.norm( v1) 287s 287s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 287s continue 287s 287s 287s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 287s 287s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range3 = range(len(ciffile[__pycitems[0]])) 287s __loop_range3 = [a for a in __loop_range3 if a > j] 287s for k in __loop_range3: 287s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 287s continue 287s 287s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 287s 287s d2 = numpy.linalg.norm( v2) 287s 287s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 287s continue 287s 287s 287s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 287s 287s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 287s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 287s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 287s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 287s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 287s 287s 287s 287s 287s 287s 287s 287s 287s Target id: _atom_sites_fract_transform.matrix 287s Found explicit loop category alias: a for atom_sites_fract_transform 287s Target id: _diffrn_refln.hkl 287s Found explicit loop category alias: a for diffrn_refln 287s Target id: _atom_sites_cartn_transform.mat_32 287s Target id: _cell.reciprocal_length_a 287s Target id: _exptl_crystal.f_000 287s Target id: _diffrn_reflns.limit_max 287s Found explicit loop category alias: t for diffrn_reflns 287s Target id: _geom_angle.value 287s Found explicit loop category alias: a for geom_angle 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _diffrn_orient_refln.hkl 287s Found explicit loop category alias: a for diffrn_orient_refln 287s Target id: _cell.atomic_mass 287s Target id: _refln.f_complex 287s Found explicit loop category alias: r for refln 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type_scat 287s Target id: _refln.d_spacing 287s Target id: _diffrn_reflns.limit_min 287s Found explicit loop category alias: t for diffrn_reflns 287s Target id: _atom_site.type_symbol 287s Target id: _refln.form_factor_table 287s Found explicit loop category alias: r for refln 287s Target id: _atom_sites_cartn_transform.mat_11 287s Target id: _refine_ls.r_factor_all 287s Target id: _refln.phase_calc 287s Target id: _cell.vector_c 287s Target id: _atom_type.key 287s Target id: _model_site.adp_eigen_system 287s Target id: _geom_contact.distance 287s Found explicit loop category alias: c for geom_contact 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _cell.reciprocal_vector_b 287s Found explicit loop category alias: c for cell 287s Target id: _reflns.limit_max 287s Found explicit loop category alias: t for reflns 287s Target id: _refine_diff.density_max 287s Target id: _refln.b_calc 287s Target id: _atom_sites_cartn_transform.mat_12 287s Target id: _diffrn_standard_refln.hkl 287s Found explicit loop category alias: d for diffrn_standard_refln 287s Target id: _atom_type.number_in_cell 287s Found explicit loop category alias: t for atom_type 287s Target id: _space_group_symop.t 287s Target id: _space_group.multiplicity 287s Target id: _cell.reciprocal_vector_c 287s Found explicit loop category alias: c for cell 287s Target id: _model_site.cartn_xyz 287s Found explicit loop category alias: m for model_site 287s Target id: _refln.f_calc 287s Target id: _exptl_crystal.density_diffrn 287s Target id: _geom_hbond.distance_dh 287s Found explicit loop category alias: g for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _atom_sites_cartn_transform.mat_21 287s Target id: model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 287s atomlist = list() 287s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_atom_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 287s 287s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 287s 287s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 287s 287s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 287s 287s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 287s 287s 287s molelist = list() 287s dmin = ciffile['_geom.bond_distance_min'] 287s m = 0 287s n = 0 287s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 287s if m1!=0: 287s continue 287s 287s m = drel_runtime.aug_add(m,1) 287s 287s n = drel_runtime.aug_add(n,1) 287s 287s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 287s 287s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 287s 287s while True: 287s connect = "no" 287s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 287s if m2!=m: 287s continue 287s 287s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 287s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_space_group_symop.id'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for ns in __loop_range2: 287s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 287s bxyz,tran = Closest( axyz,a2,ciffile) 287s 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 287s 287s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 287s 287s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 287s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 287s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 287s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 287s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 287s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 287s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 287s def Closest (v,w,ciffile): 287s d = numpy.subtract(v,w) 287s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 287s 287s Closest = list( [drel_runtime.drel_add(v,t),t]) 287s 287s 287s return Closest 287s 287s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 287s def AtomType (s,ciffile): 287s m = len( s) 287s n = 1 287s 287s if m>1 and s[1] not in '0123456789': 287s n = 2 287s 287s 287s if m>2 and s[2] in '+-': 287s n = 3 287s 287s 287s if m>3 and s[3] in '+-': 287s n = 4 287s 287s 287s AtomType = s[0:n] 287s 287s 287s return AtomType 287s 287s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 287s def SymKey (s,ciffile): 287s if s=='.': 287s n = 1 287s 287s else: 287s n = int( s[0]) 287s 287s SymKey = n 287s 287s 287s return SymKey 287s 287s Set sub_subject to space_group_symop 287s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 287s def SymEquiv (c,x,ciffile): 287s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 287s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 287s 287s 287s return SymEquiv 287s 287s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 287s def SymLat (s,ciffile): 287s if s[0]==' ': 287s v = StarList([5,5,5]) 287s 287s else: 287s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 287s 287s SymLat = numpy.subtract(v,5) 287s 287s 287s return SymLat 287s 287s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 287s def SeitzFromJones (j,ciffile): 287s joneschrs = "123456xyz/,+- " 287s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 287s 287s axis = 0 287s 287s sign = 1 287s 287s inum = 0 287s 287s for i in range(0,numpy.subtract(len( j),1)+1,1): 287s c = j[i] 287s if c not in joneschrs: 287s print( 'illegal char in symmetry xyz') 287s 287s 287s if c==' ': 287s continue 287s 287s 287s if c==',': 287s axis = drel_runtime.aug_add(axis,1) 287s inum = 0 287s 287s sign = 1 287s 287s 287s elif c=='+': 287s sign = drel_runtime.drel_dot(+1,1) 287s 287s elif c=='-': 287s sign = drel_runtime.drel_dot(-1,1) 287s 287s elif c=='x': 287s s[axis,0] = sign 287s 287s elif c=='y': 287s s[axis,1] = sign 287s 287s elif c=='z': 287s s[axis,2] = sign 287s 287s else: 287s if inum==0: 287s m = int( c) 287s 287s if inum==1 and c!='/': 287s print( 'illegal num in symmetry xyz') 287s 287s 287s if inum==2: 287s n = int( c) 287s if n==5: 287s print( 'illegal translation in symmetry xyz') 287s 287s 287s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 287s 287s sign = 1 287s 287s 287s 287s inum = drel_runtime.aug_add(inum,1) 287s 287s 287s 287s 287s 287s SeitzFromJones = s 287s 287s 287s return SeitzFromJones 288s 288s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 288s def Symop (n,t,ciffile): 288s d = drel_runtime.drel_add(t,5) 288s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 288s 288s 288s return Symop 288s 288s demo_dic0.1.1 is a DDLm dictionary 288s Import mode All applied to following frames 288s [] 288s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 288s Doing full dictionary initialisation 288s Target id: _axis.key 288s Target id: _diffrn_scan_axis.key 288s Target id: _axis.vector[3] 288s Target id: _simple_array_axis.vector_convention2 288s Found explicit loop category alias: saa for simple_array_axis 288s Target id: simple_data_axis 288s Set sub_subject to diffrn_scan 288s Set sub_subject to full_frame 288s Set sub_subject to diffrn_scan_simple 288s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 288s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_scan_array_data.scan_id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range1 = range(len(ciffile[__pycitems[0]])) 288s for __pi1 in __loop_range1: 288s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 288s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 288s 288s frame_key = StarList([scan_id,one_frame_id]) 288s 288s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 288s 288s maxprec = 0 288s 288s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_array_structure_list.array_id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range2 = range(len(ciffile[__pycitems[0]])) 288s for __pi2 in __loop_range2: 288s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 288s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 288s precedence = ciffile["_array_structure_list.precedence"][__pi2] 288s 288s maxprec = max( StarList([maxprec,precedence])) 288s 288s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range3 = range(len(ciffile[__pycitems[0]])) 288s for __pi3 in __loop_range3: 288s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 288s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 288s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 288s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 288s 288s 288s 288s 288s 288s 288s 288s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 288s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 288s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 288s 288s 288s 288s 288s Target id: _axis.vector_convention2 288s Target id: _diffrn_detector_element.key 288s Target id: _full_frame.frame_id 288s Target id: array_data 288s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 288s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range2 = range(len(ciffile[__pycitems[0]])) 288s for __pi2 in __loop_range2: 288s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 288s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 288s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 288s 288s 288s 288s 288s Target id: _diffrn_detector_monolithic_element.key 288s Target id: _diffrn_scan.number_of_detectors 288s Target id: _axis.offset 288s Target id: _array_structure_list_axis.id 288s Target id: _diffrn_scan.frame_id_start 288s Found explicit loop category alias: ds for diffrn_scan 288s Target id: _diffrn_data_frame.detector_element_key 288s Target id: _axis.vector[1] 288s Target id: simple_array_axis 288s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 288s seen_sets = list() 288s seen_axes = list() 288s coupled_sets = list() 288s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range1 = range(len(ciffile[__pycitems[0]])) 288s for __pi1 in __loop_range1: 288s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 288s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 288s 288s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 288s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 288s 288s else: 288s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 288s 288s 288s 288s coupled_axes = list() 288s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range2 = range(len(ciffile[__pycitems[0]])) 288s for __pi2 in __loop_range2: 288s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 288s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 288s 288s 288s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_axis.id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range2 = range(len(ciffile[__pycitems[0]])) 288s for __pi2 in __loop_range2: 288s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 288s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 288s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 288s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 288s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 288s 288s 288s 288s 288s Target id: _scan_array_data.array_data 288s Found explicit loop category alias: sad for scan_array_data 288s Set sub_subject to diffrn_scan 288s Set sub_subject to diffrn_scan_frame 288s Set sub_subject to full_frame 288s Set sub_subject to array_data 288s Target id: _diffrn_detector.number_of_elements 288s Found explicit loop category alias: dd for diffrn_detector 288s Target id: diffrn_scan_simple_frames 288s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 288s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_scan_array_data.scan_id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range1 = range(len(ciffile[__pycitems[0]])) 288s for __pi1 in __loop_range1: 288s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 288s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 288s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 288s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 288s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 288s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 288s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 288s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 288s 288s 288s 288s 288s Target id: _full_frame.id 288s Target id: _simple_array_axis.offset_convention2 288s Found explicit loop category alias: saa for simple_array_axis 288s Target id: _diffrn_scan_simple.axis_id 288s Found explicit loop category alias: dss for diffrn_scan_simple 288s Target id: _axis.vector[2] 288s Target id: _axis.vector 288s Target id: _axis.offset_convention2 288s Target id: _diffrn_data_frame.key 288s Found explicit loop category alias: ddf for diffrn_data_frame 288s Target id: diffrn_scan_frame 288s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 288s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 288s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 288s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 288s 288s 288s 288s Target id: _diffrn_scan.number_of_scanned_axes 288s Found explicit loop category alias: ds for diffrn_scan 288s Target id: _diffrn_scan_frame.key 288s Target id: _full_frame.scan_id 288s Target id: _diffrn_scan_simple_frames.id 288s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 288s Target id: scan_array_data 288s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 288s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range1 = range(len(ciffile[__pycitems[0]])) 288s for __pi1 in __loop_range1: 288s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 288s 288s 288s 288s Target id: _array_structure_list.id 288s All recursive calls will set allow_defaults to False 288s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 288s Aliases for _diffrn_data_frame.binary_id: [] 288s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 288s Using _full_frame.id to populate _diffrn_data_frame.key 288s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 288s Source dataname set: {'id', 'detector_element_id', 'binary_id', 'frame_id', 'array_id', 'scan_id', 'detector_element_key'} 288s Target dataname set: {'id', 'center_slow', 'details', 'detector_element_id', 'binary_id', 'detector_id', 'array_id', 'center_fast', 'scan_id', 'array_section_id', 'center_units', 'detector_element_key', 'key'} 288s Projecting through following datanames from full_frame to diffrn_data_frame{'detector_element_id', 'binary_id', 'array_id', 'scan_id'} 288s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 288s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 288s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 288s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 288s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 288s Adding _diffrn_data_frame.key, found pre-existing names: [] 288s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 288s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 288s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 288s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 288s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key'] 288s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 288s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 288s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id']}. 288s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 288s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 288s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 288s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id']} 288s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 288s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 288s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 288s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id']} 288s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 288s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 288s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 290s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id']} 290s Fixing item order for ['_diffrn_data_frame.key'] 290s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1']} 290s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 290s CIF_CORE3.0.06 is a DDLm dictionary 290s Import mode All applied to following frames 290s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 290s TEMPL_ATTR1.4.08 is a DDLm dictionary 290s Import mode All applied to following frames 290s [] 290s Loopable cats:[] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{} 290s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 290s COM_VAL1.4.05 is a DDLm dictionary 290s Import mode All applied to following frames 290s [] 290s Loopable cats:[] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{} 290s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 291s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 291s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 291s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 291s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 291s Doing full dictionary initialisation 291s Target id: _exptl_crystal_face.hkl 291s Found explicit loop category alias: f for exptl_crystal_face 291s Target id: _geom_bond.distance 291s Found explicit loop category alias: b for geom_bond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _refln.sin_theta_over_lambda 291s Found explicit loop category alias: r for refln 291s Target id: _cell.orthogonal_matrix 291s Found explicit loop category alias: c for cell 291s Target id: _geom_hbond.angle_dha 291s Found explicit loop category alias: a for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _atom_type_scat.dispersion_imag 291s Found explicit loop category alias: q for atom_type_scat 291s Target id: _refine_diff.density_min 291s Target id: geom_bond 291s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 291s dmin = ciffile['_geom.bond_distance_min'] 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for i in __loop_range1: 291s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for j in __loop_range2: 291s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 291s continue 291s 291s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 291s 291s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 291s continue 291s 291s 291s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 291s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 291s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 291s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 291s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 291s 291s 291s 291s 291s 291s 291s Target id: _cell.reciprocal_angle_alpha 291s Found explicit loop category alias: c for cell 291s Target id: _atom_sites_cartn_transform.mat_23 291s Target id: _cell.metric_tensor 291s Found explicit loop category alias: c for cell 291s Target id: _refln.hkl 291s Found explicit loop category alias: r for refln 291s Target id: _refln.a_meas 291s Target id: _refine_ls.f_calc_precision 291s Target id: _geom_hbond.distance_da 291s Found explicit loop category alias: g for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _exptl_crystal.colour 291s Target id: _reflns.limit_min 291s Found explicit loop category alias: t for reflns 291s Target id: _atom_sites_cartn_transform.mat_31 291s Target id: _cell.reciprocal_orthogonal_matrix 291s Target id: _atom_sites_cartn_transform.matrix 291s Target id: _cell_measurement_refln.hkl 291s Found explicit loop category alias: c for cell_measurement_refln 291s Target id: _cell.reciprocal_metric_tensor 291s Found explicit loop category alias: c for cell 291s Target id: _display_colour.rgb 291s Found explicit loop category alias: c for display_colour 291s Target id: _refln.intensity_calc 291s Target id: _refln.b_meas 291s Target id: _space_group.crystal_system 291s Target id: _atom_site_aniso.matrix_u 291s Found explicit loop category alias: a for atom_site_aniso 291s Target id: _refine_diff.density_rms 291s Target id: _diffrn_orient_matrix.ubij 291s Found explicit loop category alias: o for diffrn_orient_matrix 291s Target id: _refln.f_squared_meas_su 291s Target id: _model_site.radius_bond 291s Found explicit loop category alias: m for model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Target id: _atom_sites_fract_transform.vector 291s Found explicit loop category alias: t for atom_sites_fract_transform 291s Target id: _atom_sites_cartn_transform.vector 291s Target id: _atom_sites_cartn_transform.mat_33 291s Target id: geom_torsion 291s Syntax error at position 1410, line 151021 token =, value = 291s Surrounding text: .atom_site_label_1 = m1.label 291s .atom_site_label_2 *= m2.label 291s .atom_site_label_3 = m3.label 291s 291s Syntax error in method for geom_torsion; leaving as is 291s ("", 'SyntaxError()') 291s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 291s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 291s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 291s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 291s tok = call_errorfunc(self.errorfunc, errtoken, self) 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 291s r = errorfunc(token) 291s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 291s raise SyntaxError 291s None 291s Target id: _refln.a_calc 291s Target id: _atom_site.cartn_xyz 291s Found explicit loop category alias: a for atom_site 291s Target id: _cell.reciprocal_length_c 291s Target id: _refln.f_squared_meas 291s Target id: _cell.vector_a 291s Target id: _cell.convert_uiso_to_uij 291s Found explicit loop category alias: c for cell 291s Target id: _space_group_symop.seitz_matrix 291s Target id: _atom_site_aniso.matrix_b 291s Found explicit loop category alias: a for atom_site_aniso 291s Target id: _geom_hbond.distance_ha 291s Found explicit loop category alias: g for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _model_site.radius_contact 291s Found explicit loop category alias: m for model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Target id: atom_type 291s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 291s typelist = list() 291s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_atom_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 291s if type not in typelist: 291s typelist = drel_runtime.aug_append(typelist,type) 291s 291s 291s 291s for type in copy(typelist): 291s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 291s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 291s 291s 291s 291s Target id: geom_contact 291s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 291s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 291s 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for __pi2 in __loop_range2: 291s if ciffile["_model_site.symop"][__pi2]!='1_555': 291s continue 291s 291s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 291s 291s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 291s 291s label = ciffile["_model_site.label"][__pi2] 291s 291s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_space_group_symop.id'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range3 = range(len(ciffile[__pycitems[0]])) 291s for ns in __loop_range3: 291s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 291s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s tran = list( StarList([i,j,k])) 291s bxyz = drel_runtime.drel_add(axyz,tran) 291s 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 291s 291s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 291s 291s if dradc: 291s continue 291s 291s 291s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 291s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 291s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 291s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 291s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s Target id: _atom_type.radius_contact 291s Target id: _atom_sites_cartn_transform.mat_22 291s Target id: _space_group_symop.rt 291s Target id: _space_group_symop.id 291s Target id: _refln.f_meas 291s Target id: _cell.reciprocal_angle_gamma 291s Found explicit loop category alias: c for cell 291s Target id: geom_angle 291s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 291s dmin = ciffile['_geom.bond_distance_min'] 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for i in __loop_range1: 291s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for j in __loop_range2: 291s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 291s continue 291s 291s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 291s 291s d1 = numpy.linalg.norm( v1) 291s 291s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 291s continue 291s 291s 291s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 291s 291s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range3 = range(len(ciffile[__pycitems[0]])) 291s __loop_range3 = [a for a in __loop_range3 if a > j] 291s for k in __loop_range3: 291s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 291s continue 291s 291s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 291s 291s d2 = numpy.linalg.norm( v2) 291s 291s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 291s continue 291s 291s 291s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 291s 291s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 291s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 291s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 291s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 291s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 291s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 291s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 291s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 291s 291s 291s 291s 291s 291s 291s 291s 291s Target id: _atom_sites_fract_transform.matrix 291s Found explicit loop category alias: a for atom_sites_fract_transform 291s Target id: _diffrn_refln.hkl 291s Found explicit loop category alias: a for diffrn_refln 291s Target id: _atom_sites_cartn_transform.mat_32 291s Target id: _cell.reciprocal_length_a 291s Target id: _exptl_crystal.f_000 291s Target id: _diffrn_reflns.limit_max 291s Found explicit loop category alias: t for diffrn_reflns 291s Target id: _geom_angle.value 291s Found explicit loop category alias: a for geom_angle 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _diffrn_orient_refln.hkl 291s Found explicit loop category alias: a for diffrn_orient_refln 291s Target id: _cell.atomic_mass 291s Target id: _refln.f_complex 291s Found explicit loop category alias: r for refln 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type_scat 291s Target id: _refln.d_spacing 291s Target id: _diffrn_reflns.limit_min 291s Found explicit loop category alias: t for diffrn_reflns 291s Target id: _atom_site.type_symbol 291s Target id: _refln.form_factor_table 291s Found explicit loop category alias: r for refln 291s Target id: _atom_sites_cartn_transform.mat_11 291s Target id: _refine_ls.r_factor_all 291s Target id: _refln.phase_calc 291s Target id: _cell.vector_c 291s Target id: _atom_type.key 291s Target id: _model_site.adp_eigen_system 291s Target id: _geom_contact.distance 291s Found explicit loop category alias: c for geom_contact 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _cell.reciprocal_vector_b 291s Found explicit loop category alias: c for cell 291s Target id: _reflns.limit_max 291s Found explicit loop category alias: t for reflns 291s Target id: _refine_diff.density_max 291s Target id: _refln.b_calc 291s Target id: _atom_sites_cartn_transform.mat_12 291s Target id: _diffrn_standard_refln.hkl 291s Found explicit loop category alias: d for diffrn_standard_refln 291s Target id: _atom_type.number_in_cell 291s Found explicit loop category alias: t for atom_type 291s Target id: _space_group_symop.t 291s Target id: _space_group.multiplicity 291s Target id: _cell.reciprocal_vector_c 291s Found explicit loop category alias: c for cell 291s Target id: _model_site.cartn_xyz 291s Found explicit loop category alias: m for model_site 291s Target id: _refln.f_calc 291s Target id: _exptl_crystal.density_diffrn 291s Target id: _geom_hbond.distance_dh 291s Found explicit loop category alias: g for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _atom_sites_cartn_transform.mat_21 291s Target id: model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 291s atomlist = list() 291s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_atom_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 291s 291s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 291s 291s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 291s 291s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 291s 291s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 291s 291s 291s molelist = list() 291s dmin = ciffile['_geom.bond_distance_min'] 291s m = 0 291s n = 0 291s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 291s if m1!=0: 291s continue 291s 291s m = drel_runtime.aug_add(m,1) 291s 291s n = drel_runtime.aug_add(n,1) 291s 291s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 291s 291s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 291s 291s while True: 291s connect = "no" 291s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 291s if m2!=m: 291s continue 291s 291s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 291s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_space_group_symop.id'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for ns in __loop_range2: 291s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 291s bxyz,tran = Closest( axyz,a2,ciffile) 291s 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 291s 291s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 291s 291s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 291s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 291s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 291s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 291s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 291s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 291s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 291s def Closest (v,w,ciffile): 291s d = numpy.subtract(v,w) 291s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 291s 291s Closest = list( [drel_runtime.drel_add(v,t),t]) 291s 291s 291s return Closest 291s 291s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 291s def AtomType (s,ciffile): 291s m = len( s) 291s n = 1 291s 291s if m>1 and s[1] not in '0123456789': 291s n = 2 291s 291s 291s if m>2 and s[2] in '+-': 291s n = 3 291s 291s 291s if m>3 and s[3] in '+-': 291s n = 4 291s 291s 291s AtomType = s[0:n] 291s 291s 291s return AtomType 291s 291s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 291s def SymKey (s,ciffile): 291s if s=='.': 291s n = 1 291s 291s else: 291s n = int( s[0]) 291s 291s SymKey = n 291s 291s 291s return SymKey 291s 291s Set sub_subject to space_group_symop 291s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 291s def SymEquiv (c,x,ciffile): 291s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 291s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 291s 291s 291s return SymEquiv 291s 291s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 291s def SymLat (s,ciffile): 291s if s[0]==' ': 291s v = StarList([5,5,5]) 291s 291s else: 291s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 291s 291s SymLat = numpy.subtract(v,5) 291s 291s 291s return SymLat 291s 291s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 291s def SeitzFromJones (j,ciffile): 291s joneschrs = "123456xyz/,+- " 291s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 291s 291s axis = 0 291s 291s sign = 1 291s 291s inum = 0 291s 291s for i in range(0,numpy.subtract(len( j),1)+1,1): 291s c = j[i] 291s if c not in joneschrs: 291s print( 'illegal char in symmetry xyz') 291s 291s 291s if c==' ': 291s continue 291s 291s 291s if c==',': 291s axis = drel_runtime.aug_add(axis,1) 291s inum = 0 291s 291s sign = 1 291s 291s 291s elif c=='+': 291s sign = drel_runtime.drel_dot(+1,1) 291s 291s elif c=='-': 291s sign = drel_runtime.drel_dot(-1,1) 291s 291s elif c=='x': 291s s[axis,0] = sign 291s 291s elif c=='y': 291s s[axis,1] = sign 291s 291s elif c=='z': 291s s[axis,2] = sign 291s 291s else: 291s if inum==0: 291s m = int( c) 291s 291s if inum==1 and c!='/': 291s print( 'illegal num in symmetry xyz') 291s 291s 291s if inum==2: 291s n = int( c) 291s if n==5: 291s print( 'illegal translation in symmetry xyz') 291s 291s 291s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 291s 291s sign = 1 291s 291s 291s 291s inum = drel_runtime.aug_add(inum,1) 291s 291s 291s 291s 291s 291s SeitzFromJones = s 291s 291s 291s return SeitzFromJones 291s . 291s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 291s def Symop (n,t,ciffile): 291s d = drel_runtime.drel_add(t,5) 291s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 291s 291s 291s return Symop 291s 291s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 291s _chemical_formula.weight: is_value False provide_value False value '132.07' 291s _cell.length_a: is_value False provide_value False value '11.520(12)' 291s _cell.length_b: is_value False provide_value False value '11.210(11)' 291s _cell.length_c: is_value False provide_value False value '4.920(5)' 291s _cell.angle_alpha: is_value False provide_value False value '90.00000' 291s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 291s _cell.angle_gamma: is_value False provide_value False value '90.00000' 291s _cell.volume: is_value False provide_value False value '635.3' 291s _cell.formula_units_z: is_value False provide_value False value '4' 291s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 291s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 291s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 291s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 291s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 291s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 291s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 291s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 291s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 291s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 291s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 291s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 291s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 291s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 291s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 291s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 291s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 291s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 291s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 291s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 291s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 291s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 291s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 291s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 291s 291s _chemical_formula.sum 'C7 H6 O3' 291s _chemical_formula.weight 132.07 291s _symmetry.cell_setting monoclinic 291s _symmetry.space_group_name_H_M P_1_21/a_1 291s _symmetry_space_group_name_Hall -p_2yab 291s loop_ 291s _symmetry_equiv.pos_as_xyz 291s '+x,+y,+z' 291s '1/2-x,1/2+y,-z' 291s '-x,-y,-z' 291s '1/2+x,1/2-y,+z' 291s _cell.length_a 11.520(12) 291s _cell.length_b 11.210(11) 291s _cell.length_c 4.920(5) 291s _cell.angle_alpha 90.00000 291s _cell.angle_beta 90.8331(5) 291s _cell.angle_gamma 90.00000 291s _cell.volume 635.3 291s _cell.formula_units_Z 4 291s _exptl_crystal.density_diffrn 1.444 291s _exptl_crystal.density_meas 1.234 291s _diffrn_radiation.type 'Cu K\a' 291s loop_ 291s _diffrn_radiation_wavelength.id 291s _diffrn_radiation_wavelength.value 291s lambda1 1.5418 291s loop_ 291s _atom_type.symbol 291s _atom_type.oxidation_number 291s _atom_type.atomic_mass 291s _atom_type.number_in_cell 291s O 0 15.999 12 291s C 0 12.011 28 291s H 0 1.008 24 291s loop_ 291s _atom_type_scat.symbol 291s _atom_type_scat.dispersion_real 291s _atom_type_scat.dispersion_imag 291s _atom_type_scat.source 291s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 291s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 291s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 291s loop_ 291s _atom_site.label 291s _atom_site.fract_x 291s _atom_site.fract_y 291s _atom_site.fract_z 291s _atom_site.U_iso_or_equiv 291s _atom_site.adp_type 291s _atom_site.occupancy 291s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 291s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 291s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 291s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 291s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 291s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 291s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 291s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 291s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 291s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 291s loop_ 291s _atom_site_aniso.label 291s _atom_site_aniso.U_11 291s _atom_site_aniso.U_22 291s _atom_site_aniso.U_33 291s _atom_site_aniso.U_12 291s _atom_site_aniso.U_13 291s _atom_site_aniso.U_23 291s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 291s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 291s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 291s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 291s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 291s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 291s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 291s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 291s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 291s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 291s loop_ 291s _model_site.id 291s _model_site.adp_eigen_system 291s [o1 1_555] ? 291s [o2 1_555] ? 291s loop_ 291s _refln.index_h 291s _refln.index_k 291s _refln.index_l 291s _refln.F_meas 291s _refln.F_calc_xtal 291s 0 0 3 26.557 23.993 291s 0 1 1 33.109 32.058 293s 1 1 1 9.008 6.604 293s CIF_CORE3.0.06 is a DDLm dictionary 293s Import mode All applied to following frames 293s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 293s TEMPL_ATTR1.4.08 is a DDLm dictionary 293s Import mode All applied to following frames 293s [] 293s Loopable cats:[] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{} 293s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 293s COM_VAL1.4.05 is a DDLm dictionary 293s Import mode All applied to following frames 293s [] 293s Loopable cats:[] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{} 293s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 293s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 293s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 294s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 294s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 294s Doing full dictionary initialisation 294s Target id: _exptl_crystal_face.hkl 294s Found explicit loop category alias: f for exptl_crystal_face 294s Target id: _geom_bond.distance 294s Found explicit loop category alias: b for geom_bond 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _refln.sin_theta_over_lambda 294s Found explicit loop category alias: r for refln 294s Target id: _cell.orthogonal_matrix 294s Found explicit loop category alias: c for cell 294s Target id: _geom_hbond.angle_dha 294s Found explicit loop category alias: a for geom_hbond 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _atom_type_scat.dispersion_imag 294s Found explicit loop category alias: q for atom_type_scat 294s Target id: _refine_diff.density_min 294s Target id: geom_bond 294s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 294s dmin = ciffile['_geom.bond_distance_min'] 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range1 = range(len(ciffile[__pycitems[0]])) 294s for i in __loop_range1: 294s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range2 = range(len(ciffile[__pycitems[0]])) 294s for j in __loop_range2: 294s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 294s continue 294s 294s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 294s 294s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 294s continue 294s 294s 294s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 294s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 294s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 294s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 294s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 294s 294s 294s 294s 294s 294s 294s Target id: _cell.reciprocal_angle_alpha 294s Found explicit loop category alias: c for cell 294s Target id: _atom_sites_cartn_transform.mat_23 294s Target id: _cell.metric_tensor 294s Found explicit loop category alias: c for cell 294s Target id: _refln.hkl 294s Found explicit loop category alias: r for refln 294s Target id: _refln.a_meas 294s Target id: _refine_ls.f_calc_precision 294s Target id: _geom_hbond.distance_da 294s Found explicit loop category alias: g for geom_hbond 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _exptl_crystal.colour 294s Target id: _reflns.limit_min 294s Found explicit loop category alias: t for reflns 294s Target id: _atom_sites_cartn_transform.mat_31 294s Target id: _cell.reciprocal_orthogonal_matrix 294s Target id: _atom_sites_cartn_transform.matrix 294s Target id: _cell_measurement_refln.hkl 294s Found explicit loop category alias: c for cell_measurement_refln 294s Target id: _cell.reciprocal_metric_tensor 294s Found explicit loop category alias: c for cell 294s Target id: _display_colour.rgb 294s Found explicit loop category alias: c for display_colour 294s Target id: _refln.intensity_calc 294s Target id: _refln.b_meas 294s Target id: _space_group.crystal_system 294s Target id: _atom_site_aniso.matrix_u 294s Found explicit loop category alias: a for atom_site_aniso 294s Target id: _refine_diff.density_rms 294s Target id: _diffrn_orient_matrix.ubij 294s Found explicit loop category alias: o for diffrn_orient_matrix 294s Target id: _refln.f_squared_meas_su 294s Target id: _model_site.radius_bond 294s Found explicit loop category alias: m for model_site 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_type 294s Target id: _atom_sites_fract_transform.vector 294s Found explicit loop category alias: t for atom_sites_fract_transform 294s Target id: _atom_sites_cartn_transform.vector 294s Target id: _atom_sites_cartn_transform.mat_33 294s Target id: geom_torsion 294s Syntax error at position 1410, line 157075 token =, value = 294s Surrounding text: .atom_site_label_1 = m1.label 294s .atom_site_label_2 *= m2.label 294s .atom_site_label_3 = m3.label 294s 294s Syntax error in method for geom_torsion; leaving as is 294s ("", 'SyntaxError()') 294s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 294s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 294s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 294s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 294s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 294s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 294s tok = call_errorfunc(self.errorfunc, errtoken, self) 294s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 294s r = errorfunc(token) 294s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 294s raise SyntaxError 294s None 294s Target id: _refln.a_calc 294s Target id: _atom_site.cartn_xyz 294s Found explicit loop category alias: a for atom_site 294s Target id: _cell.reciprocal_length_c 294s Target id: _refln.f_squared_meas 294s Target id: _cell.vector_a 294s Target id: _cell.convert_uiso_to_uij 294s Found explicit loop category alias: c for cell 294s Target id: _space_group_symop.seitz_matrix 294s Target id: _atom_site_aniso.matrix_b 294s Found explicit loop category alias: a for atom_site_aniso 294s Target id: _geom_hbond.distance_ha 294s Found explicit loop category alias: g for geom_hbond 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _model_site.radius_contact 294s Found explicit loop category alias: m for model_site 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_type 294s Target id: atom_type 294s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 294s typelist = list() 294s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_atom_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range1 = range(len(ciffile[__pycitems[0]])) 294s for __pi1 in __loop_range1: 294s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 294s if type not in typelist: 294s typelist = drel_runtime.aug_append(typelist,type) 294s 294s 294s 294s for type in copy(typelist): 294s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 294s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 294s 294s 294s 294s Target id: geom_contact 294s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range1 = range(len(ciffile[__pycitems[0]])) 294s for __pi1 in __loop_range1: 294s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 294s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 294s 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range2 = range(len(ciffile[__pycitems[0]])) 294s for __pi2 in __loop_range2: 294s if ciffile["_model_site.symop"][__pi2]!='1_555': 294s continue 294s 294s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 294s 294s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 294s 294s label = ciffile["_model_site.label"][__pi2] 294s 294s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_space_group_symop.id'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range3 = range(len(ciffile[__pycitems[0]])) 294s for ns in __loop_range3: 294s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 294s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 294s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 294s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 294s tran = list( StarList([i,j,k])) 294s bxyz = drel_runtime.drel_add(axyz,tran) 294s 294s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 294s 294s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 294s 294s if dradc: 294s continue 294s 294s 294s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 294s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 294s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 294s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 294s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 294s 294s 294s 294s 294s 294s 294s 294s 294s 294s 294s 294s 294s Target id: _atom_type.radius_contact 294s Target id: _atom_sites_cartn_transform.mat_22 294s Target id: _space_group_symop.rt 294s Target id: _space_group_symop.id 294s Target id: _refln.f_meas 294s Target id: _cell.reciprocal_angle_gamma 294s Found explicit loop category alias: c for cell 294s Target id: geom_angle 294s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 294s dmin = ciffile['_geom.bond_distance_min'] 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range1 = range(len(ciffile[__pycitems[0]])) 294s for i in __loop_range1: 294s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range2 = range(len(ciffile[__pycitems[0]])) 294s for j in __loop_range2: 294s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 294s continue 294s 294s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 294s 294s d1 = numpy.linalg.norm( v1) 294s 294s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 294s continue 294s 294s 294s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 294s 294s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_model_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range3 = range(len(ciffile[__pycitems[0]])) 294s __loop_range3 = [a for a in __loop_range3 if a > j] 294s for k in __loop_range3: 294s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 294s continue 294s 294s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 294s 294s d2 = numpy.linalg.norm( v2) 294s 294s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 294s continue 294s 294s 294s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 294s 294s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 294s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 294s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 294s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 294s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 294s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 294s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 294s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 294s 294s 294s 294s 294s 294s 294s 294s 294s Target id: _atom_sites_fract_transform.matrix 294s Found explicit loop category alias: a for atom_sites_fract_transform 294s Target id: _diffrn_refln.hkl 294s Found explicit loop category alias: a for diffrn_refln 294s Target id: _atom_sites_cartn_transform.mat_32 294s Target id: _cell.reciprocal_length_a 294s Target id: _exptl_crystal.f_000 294s Target id: _diffrn_reflns.limit_max 294s Found explicit loop category alias: t for diffrn_reflns 294s Target id: _geom_angle.value 294s Found explicit loop category alias: a for geom_angle 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _diffrn_orient_refln.hkl 294s Found explicit loop category alias: a for diffrn_orient_refln 294s Target id: _cell.atomic_mass 294s Target id: _refln.f_complex 294s Found explicit loop category alias: r for refln 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_type_scat 294s Target id: _refln.d_spacing 294s Target id: _diffrn_reflns.limit_min 294s Found explicit loop category alias: t for diffrn_reflns 294s Target id: _atom_site.type_symbol 294s Target id: _refln.form_factor_table 294s Found explicit loop category alias: r for refln 294s Target id: _atom_sites_cartn_transform.mat_11 294s Target id: _refine_ls.r_factor_all 294s Target id: _refln.phase_calc 294s Target id: _cell.vector_c 294s Target id: _atom_type.key 294s Target id: _model_site.adp_eigen_system 294s Target id: _geom_contact.distance 294s Found explicit loop category alias: c for geom_contact 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _cell.reciprocal_vector_b 294s Found explicit loop category alias: c for cell 294s Target id: _reflns.limit_max 294s Found explicit loop category alias: t for reflns 294s Target id: _refine_diff.density_max 294s Target id: _refln.b_calc 294s Target id: _atom_sites_cartn_transform.mat_12 294s Target id: _diffrn_standard_refln.hkl 294s Found explicit loop category alias: d for diffrn_standard_refln 294s Target id: _atom_type.number_in_cell 294s Found explicit loop category alias: t for atom_type 294s Target id: _space_group_symop.t 294s Target id: _space_group.multiplicity 294s Target id: _cell.reciprocal_vector_c 294s Found explicit loop category alias: c for cell 294s Target id: _model_site.cartn_xyz 294s Found explicit loop category alias: m for model_site 294s Target id: _refln.f_calc 294s Target id: _exptl_crystal.density_diffrn 294s Target id: _geom_hbond.distance_dh 294s Found explicit loop category alias: g for geom_hbond 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_site 294s Target id: _atom_sites_cartn_transform.mat_21 294s Target id: model_site 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_type 294s Found category used as item tag: subscribing 294s Set sub_subject to atom_type 294s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 294s atomlist = list() 294s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_atom_site.label'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range1 = range(len(ciffile[__pycitems[0]])) 294s for __pi1 in __loop_range1: 294s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 294s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 294s 294s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 294s 294s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 294s 294s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 294s 294s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 294s 294s 294s molelist = list() 294s dmin = ciffile['_geom.bond_distance_min'] 294s m = 0 294s n = 0 294s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 294s if m1!=0: 294s continue 294s 294s m = drel_runtime.aug_add(m,1) 294s 294s n = drel_runtime.aug_add(n,1) 294s 294s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 294s 294s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 294s 294s while True: 294s connect = "no" 294s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 294s if m2!=m: 294s continue 294s 294s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 294s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 294s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 294s print('names in cat = %s' % repr(__pyallitems)) 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('names in cat -> %s' % repr(__pycitems)) 294s if len(__pycitems)==0: 294s __pydummy = ciffile['_space_group_symop.id'] 294s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 294s print('After category creation, names in cat ->' + repr(__pycitems)) 294s 294s __loop_range2 = range(len(ciffile[__pycitems[0]])) 294s for ns in __loop_range2: 294s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 294s bxyz,tran = Closest( axyz,a2,ciffile) 294s 294s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 294s 294s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 294s 294s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 294s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 294s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 294s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 294s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 294s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 294s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 294s def Closest (v,w,ciffile): 294s d = numpy.subtract(v,w) 294s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 294s 294s Closest = list( [drel_runtime.drel_add(v,t),t]) 294s 294s 294s return Closest 294s 294s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 294s def AtomType (s,ciffile): 294s m = len( s) 294s n = 1 294s 294s if m>1 and s[1] not in '0123456789': 294s n = 2 294s 294s 294s if m>2 and s[2] in '+-': 294s n = 3 294s 294s 294s if m>3 and s[3] in '+-': 294s n = 4 294s 294s 294s AtomType = s[0:n] 294s 294s 294s return AtomType 294s 294s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 294s def SymKey (s,ciffile): 294s if s=='.': 294s n = 1 294s 294s else: 294s n = int( s[0]) 294s 294s SymKey = n 294s 294s 294s return SymKey 294s 294s Set sub_subject to space_group_symop 294s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 294s def SymEquiv (c,x,ciffile): 294s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 294s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 294s 294s 294s return SymEquiv 294s 294s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 294s def SymLat (s,ciffile): 294s if s[0]==' ': 294s v = StarList([5,5,5]) 294s 294s else: 294s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 294s 294s SymLat = numpy.subtract(v,5) 294s 294s 294s return SymLat 294s 294s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 294s def SeitzFromJones (j,ciffile): 294s joneschrs = "123456xyz/,+- " 294s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 294s 294s axis = 0 294s 294s sign = 1 294s 294s inum = 0 294s 294s for i in range(0,numpy.subtract(len( j),1)+1,1): 294s c = j[i] 294s if c not in joneschrs: 294s print( 'illegal char in symmetry xyz') 294s 294s 294s if c==' ': 294s continue 294s 294s 294s if c==',': 294s axis = drel_runtime.aug_add(axis,1) 294s inum = 0 294s 294s sign = 1 294s 294s 294s elif c=='+': 294s sign = drel_runtime.drel_dot(+1,1) 294s 294s elif c=='-': 294s sign = drel_runtime.drel_dot(-1,1) 294s 294s elif c=='x': 294s s[axis,0] = sign 294s 294s elif c=='y': 294s s[axis,1] = sign 294s 294s elif c=='z': 294s s[axis,2] = sign 294s 294s else: 294s if inum==0: 294s m = int( c) 294s 294s if inum==1 and c!='/': 294s print( 'illegal num in symmetry xyz') 294s 294s 294s if inum==2: 294s n = int( c) 294s if n==5: 294s print( 'illegal translation in symmetry xyz') 294s 294s 294s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 294s 294s sign = 1 294s 294s 294s 294s inum = drel_runtime.aug_add(inum,1) 294s 294s 294s 294s 294s 294s SeitzFromJones = s 294s 294s 294s return SeitzFromJones 295s 295s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 295s def Symop (n,t,ciffile): 295s d = drel_runtime.drel_add(t,5) 295s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 295s 295s 295s return Symop 295s 295s demo_dic0.1.1 is a DDLm dictionary 295s Import mode All applied to following frames 295s [] 295s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 295s Doing full dictionary initialisation 295s Target id: _axis.key 295s Target id: _diffrn_scan_axis.key 295s Target id: _axis.vector[3] 295s Target id: _simple_array_axis.vector_convention2 295s Found explicit loop category alias: saa for simple_array_axis 295s Target id: simple_data_axis 295s Set sub_subject to diffrn_scan 295s Set sub_subject to full_frame 295s Set sub_subject to diffrn_scan_simple 295s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 295s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_scan_array_data.scan_id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 295s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 295s 295s frame_key = StarList([scan_id,one_frame_id]) 295s 295s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 295s 295s maxprec = 0 295s 295s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_array_structure_list.array_id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for __pi2 in __loop_range2: 295s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 295s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 295s precedence = ciffile["_array_structure_list.precedence"][__pi2] 295s 295s maxprec = max( StarList([maxprec,precedence])) 295s 295s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range3 = range(len(ciffile[__pycitems[0]])) 295s for __pi3 in __loop_range3: 295s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 295s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 295s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 295s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 295s 295s 295s 295s 295s 295s 295s 295s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 295s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 295s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 295s 295s 295s 295s 295s Target id: _axis.vector_convention2 295s Target id: _diffrn_detector_element.key 295s Target id: _full_frame.frame_id 295s Target id: array_data 295s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 295s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for __pi2 in __loop_range2: 295s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 295s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 295s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 295s 295s 295s 295s 295s Target id: _diffrn_detector_monolithic_element.key 295s Target id: _diffrn_scan.number_of_detectors 295s Target id: _axis.offset 295s Target id: _array_structure_list_axis.id 295s Target id: _diffrn_scan.frame_id_start 295s Found explicit loop category alias: ds for diffrn_scan 295s Target id: _diffrn_data_frame.detector_element_key 295s Target id: _axis.vector[1] 295s Target id: simple_array_axis 295s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 295s seen_sets = list() 295s seen_axes = list() 295s coupled_sets = list() 295s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 295s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 295s 295s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 295s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 295s 295s else: 295s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 295s 295s 295s 295s coupled_axes = list() 295s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for __pi2 in __loop_range2: 295s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 295s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 295s 295s 295s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_axis.id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for __pi2 in __loop_range2: 295s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 295s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 295s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 295s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 295s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 295s 295s 295s 295s 295s Target id: _scan_array_data.array_data 295s Found explicit loop category alias: sad for scan_array_data 295s Set sub_subject to diffrn_scan 295s Set sub_subject to diffrn_scan_frame 295s Set sub_subject to full_frame 295s Set sub_subject to array_data 295s Target id: _diffrn_detector.number_of_elements 295s Found explicit loop category alias: dd for diffrn_detector 295s Target id: diffrn_scan_simple_frames 295s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 295s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_scan_array_data.scan_id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 295s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 295s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 295s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 295s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 295s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 295s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 295s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 295s 295s 295s 295s 295s Target id: _full_frame.id 295s Target id: _simple_array_axis.offset_convention2 295s Found explicit loop category alias: saa for simple_array_axis 295s Target id: _diffrn_scan_simple.axis_id 295s Found explicit loop category alias: dss for diffrn_scan_simple 295s Target id: _axis.vector[2] 295s Target id: _axis.vector 295s Target id: _axis.offset_convention2 295s Target id: _diffrn_data_frame.key 295s Found explicit loop category alias: ddf for diffrn_data_frame 295s Target id: diffrn_scan_frame 295s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 295s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 295s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 295s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 295s 295s 295s 295s Target id: _diffrn_scan.number_of_scanned_axes 295s Found explicit loop category alias: ds for diffrn_scan 295s Target id: _diffrn_scan_frame.key 295s Target id: _full_frame.scan_id 295s Target id: _diffrn_scan_simple_frames.id 295s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 295s Target id: scan_array_data 295s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 295s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 295s 295s 295s 295s Target id: _array_structure_list.id 295s All recursive calls will set allow_defaults to False 295s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 295s Aliases for _diffrn_detector_monolithic_element.key: [] 295s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 295s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 295s Aliases for _diffrn_detector_monolithic.id: [] 295s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 295s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 295s Aliases for _diffrn_detector.number_of_elements: [] 295s Executing function for _diffrn_detector.number_of_elements: 295s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 295s Function passed variables 'adscq210-sn457' 295s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow'} 295s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 295s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 295s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 295s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.number_of_axes'] 295s _diffrn_detector.layer_thickness: is_value False provide_value False value ['0.00000'] 295s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 295s Turning [1] into string 295s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 295s Set _diffrn_detector.number_of_elements to derived value [1] 295s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s Source dataname set: {'diffrn_id', 'id', 'description', 'make', 'number_of_axes', 'number_of_elements', 'gain_setting', 'layer_thickness'} 295s Target dataname set: {'id'} 295s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 295s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 295s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 295s Fixing item order for ['_diffrn_detector_monolithic.id'] 295s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 295s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 295s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 295s Aliases for _diffrn_detector_element.key: [] 295s Executing function for _diffrn_detector_element.key: 295s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 295s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 295s Function passed variables 'element1' 'adscq210-sn457' 295s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 295s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 295s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 295s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 295s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s Source dataname set: {'id', 'detector_id', 'reference_center_slow', 'reference_center_units', 'reference_center_fast', 'key'} 295s Target dataname set: {'id', 'detector_id', 'key'} 295s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 295s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 295s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 295s Source dataname set: {'id'} 295s Target dataname set: {'id', 'detector_id', 'key'} 295s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 295s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 295s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 295s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 295s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 295s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 295s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 295s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 295s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 297s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']. 297s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 297s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 297s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 297s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 297s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 297s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 297s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 297s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 297s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 297s p,q = ['ADSCQ210-SN457'] 297s [['element1', 'adscq210-sn457']] 297s CIF_CORE3.0.06 is a DDLm dictionary 297s Import mode All applied to following frames 298s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 298s TEMPL_ATTR1.4.08 is a DDLm dictionary 298s Import mode All applied to following frames 298s [] 298s Loopable cats:[] 298s Expansion list:{} 298s Expansion cat/obj values: {} 298s Keys for categories{} 298s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 298s COM_VAL1.4.05 is a DDLm dictionary 298s Import mode All applied to following frames 298s [] 298s Loopable cats:[] 298s Expansion list:{} 298s Expansion cat/obj values: {} 298s Keys for categories{} 298s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 298s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 298s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 298s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 298s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': .[['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 298s Doing full dictionary initialisation 298s Target id: _exptl_crystal_face.hkl 298s Found explicit loop category alias: f for exptl_crystal_face 298s Target id: _geom_bond.distance 298s Found explicit loop category alias: b for geom_bond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _refln.sin_theta_over_lambda 298s Found explicit loop category alias: r for refln 298s Target id: _cell.orthogonal_matrix 298s Found explicit loop category alias: c for cell 298s Target id: _geom_hbond.angle_dha 298s Found explicit loop category alias: a for geom_hbond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _atom_type_scat.dispersion_imag 298s Found explicit loop category alias: q for atom_type_scat 298s Target id: _refine_diff.density_min 298s Target id: geom_bond 298s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 298s dmin = ciffile['_geom.bond_distance_min'] 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for i in __loop_range1: 298s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for j in __loop_range2: 298s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 298s continue 298s 298s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 298s 298s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 298s continue 298s 298s 298s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 298s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 298s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 298s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 298s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 298s 298s 298s 298s 298s 298s 298s Target id: _cell.reciprocal_angle_alpha 298s Found explicit loop category alias: c for cell 298s Target id: _atom_sites_cartn_transform.mat_23 298s Target id: _cell.metric_tensor 298s Found explicit loop category alias: c for cell 298s Target id: _refln.hkl 298s Found explicit loop category alias: r for refln 298s Target id: _refln.a_meas 298s Target id: _refine_ls.f_calc_precision 298s Target id: _geom_hbond.distance_da 298s Found explicit loop category alias: g for geom_hbond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _exptl_crystal.colour 298s Target id: _reflns.limit_min 298s Found explicit loop category alias: t for reflns 298s Target id: _atom_sites_cartn_transform.mat_31 298s Target id: _cell.reciprocal_orthogonal_matrix 298s Target id: _atom_sites_cartn_transform.matrix 298s Target id: _cell_measurement_refln.hkl 298s Found explicit loop category alias: c for cell_measurement_refln 298s Target id: _cell.reciprocal_metric_tensor 298s Found explicit loop category alias: c for cell 298s Target id: _display_colour.rgb 298s Found explicit loop category alias: c for display_colour 298s Target id: _refln.intensity_calc 298s Target id: _refln.b_meas 298s Target id: _space_group.crystal_system 298s Target id: _atom_site_aniso.matrix_u 298s Found explicit loop category alias: a for atom_site_aniso 298s Target id: _refine_diff.density_rms 298s Target id: _diffrn_orient_matrix.ubij 298s Found explicit loop category alias: o for diffrn_orient_matrix 298s Target id: _refln.f_squared_meas_su 298s Target id: _model_site.radius_bond 298s Found explicit loop category alias: m for model_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s Target id: _atom_sites_fract_transform.vector 298s Found explicit loop category alias: t for atom_sites_fract_transform 298s Target id: _atom_sites_cartn_transform.vector 298s Target id: _atom_sites_cartn_transform.mat_33 298s Target id: geom_torsion 298s Syntax error at position 1410, line 163796 token =, value = 298s Surrounding text: .atom_site_label_1 = m1.label 298s .atom_site_label_2 *= m2.label 298s .atom_site_label_3 = m3.label 298s 298s Syntax error in method for geom_torsion; leaving as is 298s ("", 'SyntaxError()') 298s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 298s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 298s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 298s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 298s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 298s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 298s tok = call_errorfunc(self.errorfunc, errtoken, self) 298s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 298s r = errorfunc(token) 298s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 298s raise SyntaxError 298s None 298s Target id: _refln.a_calc 298s Target id: _atom_site.cartn_xyz 298s Found explicit loop category alias: a for atom_site 298s Target id: _cell.reciprocal_length_c 298s Target id: _refln.f_squared_meas 298s Target id: _cell.vector_a 298s Target id: _cell.convert_uiso_to_uij 298s Found explicit loop category alias: c for cell 298s Target id: _space_group_symop.seitz_matrix 298s Target id: _atom_site_aniso.matrix_b 298s Found explicit loop category alias: a for atom_site_aniso 298s Target id: _geom_hbond.distance_ha 298s Found explicit loop category alias: g for geom_hbond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _model_site.radius_contact 298s Found explicit loop category alias: m for model_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s Target id: atom_type 298s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 298s typelist = list() 298s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_atom_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for __pi1 in __loop_range1: 298s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 298s if type not in typelist: 298s typelist = drel_runtime.aug_append(typelist,type) 298s 298s 298s 298s for type in copy(typelist): 298s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 298s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 298s 298s 298s 298s Target id: geom_contact 298s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for __pi1 in __loop_range1: 298s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 298s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 298s 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for __pi2 in __loop_range2: 298s if ciffile["_model_site.symop"][__pi2]!='1_555': 298s continue 298s 298s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 298s 298s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 298s 298s label = ciffile["_model_site.label"][__pi2] 298s 298s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_space_group_symop.id'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range3 = range(len(ciffile[__pycitems[0]])) 298s for ns in __loop_range3: 298s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 298s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 298s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 298s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 298s tran = list( StarList([i,j,k])) 298s bxyz = drel_runtime.drel_add(axyz,tran) 298s 298s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 298s 298s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 298s 298s if dradc: 298s continue 298s 298s 298s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 298s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 298s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 298s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 298s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 298s 298s 298s 298s 298s 298s 298s 298s 298s 298s 298s 298s 298s Target id: _atom_type.radius_contact 298s Target id: _atom_sites_cartn_transform.mat_22 298s Target id: _space_group_symop.rt 298s Target id: _space_group_symop.id 298s Target id: _refln.f_meas 298s Target id: _cell.reciprocal_angle_gamma 298s Found explicit loop category alias: c for cell 298s Target id: geom_angle 298s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 298s dmin = ciffile['_geom.bond_distance_min'] 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for i in __loop_range1: 298s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for j in __loop_range2: 298s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 298s continue 298s 298s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 298s 298s d1 = numpy.linalg.norm( v1) 298s 298s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 298s continue 298s 298s 298s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 298s 298s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_model_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range3 = range(len(ciffile[__pycitems[0]])) 298s __loop_range3 = [a for a in __loop_range3 if a > j] 298s for k in __loop_range3: 298s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 298s continue 298s 298s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 298s 298s d2 = numpy.linalg.norm( v2) 298s 298s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 298s continue 298s 298s 298s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 298s 298s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 298s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 298s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 298s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 298s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 298s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 298s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 298s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 298s 298s 298s 298s 298s 298s 298s 298s 298s Target id: _atom_sites_fract_transform.matrix 298s Found explicit loop category alias: a for atom_sites_fract_transform 298s Target id: _diffrn_refln.hkl 298s Found explicit loop category alias: a for diffrn_refln 298s Target id: _atom_sites_cartn_transform.mat_32 298s Target id: _cell.reciprocal_length_a 298s Target id: _exptl_crystal.f_000 298s Target id: _diffrn_reflns.limit_max 298s Found explicit loop category alias: t for diffrn_reflns 298s Target id: _geom_angle.value 298s Found explicit loop category alias: a for geom_angle 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _diffrn_orient_refln.hkl 298s Found explicit loop category alias: a for diffrn_orient_refln 298s Target id: _cell.atomic_mass 298s Target id: _refln.f_complex 298s Found explicit loop category alias: r for refln 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type_scat 298s Target id: _refln.d_spacing 298s Target id: _diffrn_reflns.limit_min 298s Found explicit loop category alias: t for diffrn_reflns 298s Target id: _atom_site.type_symbol 298s Target id: _refln.form_factor_table 298s Found explicit loop category alias: r for refln 298s Target id: _atom_sites_cartn_transform.mat_11 298s Target id: _refine_ls.r_factor_all 298s Target id: _refln.phase_calc 298s Target id: _cell.vector_c 298s Target id: _atom_type.key 298s Target id: _model_site.adp_eigen_system 298s Target id: _geom_contact.distance 298s Found explicit loop category alias: c for geom_contact 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _cell.reciprocal_vector_b 298s Found explicit loop category alias: c for cell 298s Target id: _reflns.limit_max 298s Found explicit loop category alias: t for reflns 298s Target id: _refine_diff.density_max 298s Target id: _refln.b_calc 298s Target id: _atom_sites_cartn_transform.mat_12 298s Target id: _diffrn_standard_refln.hkl 298s Found explicit loop category alias: d for diffrn_standard_refln 298s Target id: _atom_type.number_in_cell 298s Found explicit loop category alias: t for atom_type 298s Target id: _space_group_symop.t 298s Target id: _space_group.multiplicity 298s Target id: _cell.reciprocal_vector_c 298s Found explicit loop category alias: c for cell 298s Target id: _model_site.cartn_xyz 298s Found explicit loop category alias: m for model_site 298s Target id: _refln.f_calc 298s Target id: _exptl_crystal.density_diffrn 298s Target id: _geom_hbond.distance_dh 298s Found explicit loop category alias: g for geom_hbond 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_site 298s Target id: _atom_sites_cartn_transform.mat_21 298s Target id: model_site 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s Found category used as item tag: subscribing 298s Set sub_subject to atom_type 298s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 298s atomlist = list() 298s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_atom_site.label'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range1 = range(len(ciffile[__pycitems[0]])) 298s for __pi1 in __loop_range1: 298s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 298s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 298s 298s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 298s 298s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 298s 298s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 298s 298s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 298s 298s 298s molelist = list() 298s dmin = ciffile['_geom.bond_distance_min'] 298s m = 0 298s n = 0 298s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 298s if m1!=0: 298s continue 298s 298s m = drel_runtime.aug_add(m,1) 298s 298s n = drel_runtime.aug_add(n,1) 298s 298s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 298s 298s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 298s 298s while True: 298s connect = "no" 298s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 298s if m2!=m: 298s continue 298s 298s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 298s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 298s print('names in cat = %s' % repr(__pyallitems)) 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('names in cat -> %s' % repr(__pycitems)) 298s if len(__pycitems)==0: 298s __pydummy = ciffile['_space_group_symop.id'] 298s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 298s print('After category creation, names in cat ->' + repr(__pycitems)) 298s 298s __loop_range2 = range(len(ciffile[__pycitems[0]])) 298s for ns in __loop_range2: 298s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 298s bxyz,tran = Closest( axyz,a2,ciffile) 298s 298s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 298s 298s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 298s 298s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 298s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 298s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 298s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 298s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 298s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 298s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 298s def Closest (v,w,ciffile): 298s d = numpy.subtract(v,w) 298s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 298s 298s Closest = list( [drel_runtime.drel_add(v,t),t]) 298s 298s 298s return Closest 298s 298s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 298s def AtomType (s,ciffile): 298s m = len( s) 298s n = 1 298s 298s if m>1 and s[1] not in '0123456789': 298s n = 2 298s 298s 298s if m>2 and s[2] in '+-': 298s n = 3 298s 298s 298s if m>3 and s[3] in '+-': 298s n = 4 298s 298s 298s AtomType = s[0:n] 298s 298s 298s return AtomType 298s 298s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 298s def SymKey (s,ciffile): 298s if s=='.': 298s n = 1 298s 298s else: 298s n = int( s[0]) 298s 298s SymKey = n 298s 298s 298s return SymKey 298s 298s Set sub_subject to space_group_symop 298s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 298s def SymEquiv (c,x,ciffile): 298s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 298s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 298s 298s 298s return SymEquiv 298s 298s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 298s def SymLat (s,ciffile): 298s if s[0]==' ': 298s v = StarList([5,5,5]) 298s 298s else: 298s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 298s 298s SymLat = numpy.subtract(v,5) 298s 298s 298s return SymLat 298s 298s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 298s def SeitzFromJones (j,ciffile): 298s joneschrs = "123456xyz/,+- " 298s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 298s 298s axis = 0 298s 298s sign = 1 298s 298s inum = 0 298s 298s for i in range(0,numpy.subtract(len( j),1)+1,1): 298s c = j[i] 298s if c not in joneschrs: 298s print( 'illegal char in symmetry xyz') 298s 298s 298s if c==' ': 298s continue 298s 298s 298s if c==',': 298s axis = drel_runtime.aug_add(axis,1) 298s inum = 0 298s 298s sign = 1 298s 298s 298s elif c=='+': 298s sign = drel_runtime.drel_dot(+1,1) 298s 298s elif c=='-': 298s sign = drel_runtime.drel_dot(-1,1) 298s 298s elif c=='x': 298s s[axis,0] = sign 298s 298s elif c=='y': 298s s[axis,1] = sign 298s 298s elif c=='z': 298s s[axis,2] = sign 298s 298s else: 298s if inum==0: 298s m = int( c) 298s 298s if inum==1 and c!='/': 298s print( 'illegal num in symmetry xyz') 298s 298s 298s if inum==2: 298s n = int( c) 298s if n==5: 298s print( 'illegal translation in symmetry xyz') 298s 298s 298s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 298s 298s sign = 1 298s 298s 298s 298s inum = drel_runtime.aug_add(inum,1) 298s 298s 298s 298s 298s 298s SeitzFromJones = s 298s 298s 298s return SeitzFromJones 301s 301s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 301s def Symop (n,t,ciffile): 301s d = drel_runtime.drel_add(t,5) 301s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 301s 301s 301s return Symop 301s 301s CIF_CORE3.0.06 is a DDLm dictionary 301s Import mode All applied to following frames 301s ['_cell.angle_gamma', '_refln.index_k', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_3', '_geom_hbond.atom_site_label_a', '_diffrn_refln.angle_theta', '_atom_site_aniso.u_12_su', '_atom_site.cartn_x_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_22', '_diffrn_source.target', '_exptl_crystal_face.index_l', '_diffrn_orient_matrix.ub_12', '_diffrn_reflns_transf_matrix.33', '_display_colour.blue', '_atom_site_aniso.b_22', '_atom_site.fract_x', '_refln.index_h', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_site.fract_x_su', '_geom_bond.atom_site_label_1', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_atom_type.radius_bond', '_cell.length_c_su', '_atom_site_aniso.b_33_su', '_reflns.limit_l_max', '_geom_hbond.atom_site_label_h', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.22', '_geom_bond.site_symmetry_1', '_atom_site.label_component_0', '_atom_site_aniso.b_23', '_space_group.name_schoenflies', '_reflns.limit_l_min', '_geom_contact.atom_site_label_1', '_atom_site.label_component_6', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33_su', '_atom_site_aniso.b_12', '_exptl_crystal_face.diffr_chi', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.angle_psi', '_diffrn_refln.index_h', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_5', '_diffrn_orient_refln.index_h', '_cell.angle_alpha', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_33', '_diffrn_reflns_transf_matrix.32', '_atom_type_scat.dispersion_real_cu', '_atom_site.cartn_z', '_cell.length_b', '_atom_site_aniso.u_22_su', '_cell.angle_gamma_su', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_13_su', '_diffrn_refln.counts_bg_2', '_atom_site.cartn_y_su', '_cell.angle_alpha_su', '_cell.length_b_su', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_22', '_reflns.limit_h_max', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.index_k', '_geom_torsion.site_symmetry_2', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_l', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_geom_bond.site_symmetry_2', '_exptl_crystal_face.diffr_kappa', '_atom_site.label_component_4', '_exptl_crystal_face.diffr_phi', '_geom_contact.site_symmetry_2', '_atom_type.atomic_number', '_exptl_crystal_face.index_k', '_diffrn_refln.angle_kappa', '_geom_torsion.atom_site_label_2', '_atom_site.cartn_y', '_atom_site.label_component_1', '_diffrn_orient_matrix.ub_13', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.mat_32', '_display_colour.hue', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_23', '_atom_sites_fract_transform.mat_33', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_1', '_atom_site.cartn_z_su', '_atom_site.fract_y', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_l_min', '_atom_site.cartn_x', '_atom_site.label', '_atom_site_aniso.b_11_su', '_reflns.limit_k_min', '_atom_site_aniso.u_33', '_atom_sites_cartn_transform.mat_11', '_diffrn_standard_refln.index_h', '_reflns.limit_k_max', '_diffrn_orient_matrix.ub_32', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.13', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_11', '_display_colour.green', '_atom_site.label_component_2', '_atom_sites_fract_transform.vec_1', '_diffrn_refln.counts_bg_1', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_2', '_cell_measurement_refln.index_h', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.31', '_atom_sites_fract_transform.vec_3', '_diffrn_reflns_transf_matrix.23', '_cell_measurement_refln.index_k', '_cell.angle_beta', '_geom_torsion.site_symmetry_3', '_atom_site.fract_z_su', '_geom_hbond.site_symmetry_a', '_atom_sites_fract_transform.mat_11', '_atom_type.element_symbol', '_diffrn_reflns_transf_matrix.12', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_refln.counts_total', '_atom_site_aniso.b_33', '_atom_type_scat.hi_ang_fox_c0', '_geom_contact.atom_site_label_2', '_model_site.symop', '_atom_type_scat.cromer_mann_b4', '_geom_bond.atom_site_label_2', '_atom_sites_cartn_transform.mat_21', '_cell.length_a', '_atom_site_aniso.b_22_su', '_atom_type.display_colour', '_geom_hbond.atom_site_label_d', '_geom_angle.atom_site_label_1', '_atom_site.fract_z', '_geom_torsion.atom_site_label_1', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_23', '_atom_site_aniso.b_13_su', '_diffrn_reflns.limit_k_max', '_geom_contact.site_symmetry_1', '_display_colour.red', '_atom_sites_fract_transform.mat_13', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_atom_sites_cartn_transform.vec_3', '_geom_torsion.site_symmetry_4', '_reflns.limit_h_min', '_atom_type_scat.hi_ang_fox_c3', '_geom_hbond.site_symmetry_d', '_diffrn_orient_matrix.ub_31', '_geom_torsion.atom_site_label_4', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_h_min', '_diffrn_orient_refln.angle_omega', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_k_min', '_atom_site_aniso.u_12', '_atom_site.fract_y_su', '_diffrn_refln.counts_peak', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_c', '_diffrn_refln.index_l', '_atom_site_aniso.b_13', '_diffrn_orient_refln.index_k', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_3', '_atom_site_aniso.u_13', '_cell.length_a_su', '_exptl_crystal_face.diffr_psi', '_diffrn_refln.angle_omega', '_diffrn_refln.angle_chi', '_atom_sites_fract_transform.mat_32', '_diffrn_refln.angle_phi', '_atom_type_scat.cromer_mann_a2', '_atom_sites_fract_transform.mat_12'] 301s TEMPL_ATTR1.4.08 is a DDLm dictionary 301s Import mode All applied to following frames 301s [] 301s Loopable cats:[] 301s Expansion list:{} 301s Expansion cat/obj values: {} 301s Keys for categories{} 301s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_attr.cif to cached dictionaries 301s COM_VAL1.4.05 is a DDLm dictionary 301s Import mode All applied to following frames 301s [] 301s Loopable cats:[] 301s Expansion list:{} 301s Expansion cat/obj values: {} 301s Keys for categories{} 301s Added file:///tmp/autopkgtest.iVy7Cx/build.S69/src/dictionaries/templ_enum.cif to cached dictionaries 301s Loopable cats:['diffrn_attenuator', 'diffrn_reflns_class', 'chemical_conn_atom', 'geom_bond', 'space_group_generator', 'display_colour', 'citation_author', 'audit_contact_author', 'publ_manuscript_incl_extra', 'geom_torsion', 'atom_site', 'diffrn_scale_group', 'refln', 'atom_type', 'geom_contact', 'chemical_conn_bond', 'diffrn_standard_refln', 'geom_hbond', 'geom_angle', 'space_group_symop', 'publ_author', 'publ_contact_author', 'citation', 'diffrn_radiation_wavelength', 'cell_measurement_refln', 'space_group_wyckoff', 'model_site', 'exptl_crystal_face', 'publ_body', 'refine_ls_class', 'citation_editor', 'atom_site_aniso', 'valence_ref', 'reflns_scale', 'valence_param', 'diffrn_refln', 'diffrn_orient_refln', 'audit_link', 'reflns_class', 'journal_index', 'atom_type_scat', 'reflns_shell', 'audit_author'] 301s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 301s Expansion cat/obj values: {('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2']} 301s Keys for categories{'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'space_group_symop': [['_space_group_symop.id']], 'publ_author': [['_publ_author.name']], 'publ_contact_author': [['_publ_contact_author.name']], 'citation': [['_citation.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_body': [['_publ_body.label']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'valence_ref': [['_valence_ref.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'audit_author': [['_audit_author.name']]} 301s Doing full dictionary initialisation 301s Target id: _exptl_crystal_face.hkl 301s Found explicit loop category alias: f for exptl_crystal_face 301s Target id: _geom_bond.distance 301s Found explicit loop category alias: b for geom_bond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _refln.sin_theta_over_lambda 301s Found explicit loop category alias: r for refln 301s Target id: _cell.orthogonal_matrix 301s Found explicit loop category alias: c for cell 301s Target id: _geom_hbond.angle_dha 301s Found explicit loop category alias: a for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _atom_type_scat.dispersion_imag 301s Found explicit loop category alias: q for atom_type_scat 301s Target id: _refine_diff.density_min 301s Target id: geom_bond 301s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 301s dmin = ciffile['_geom.bond_distance_min'] 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for i in __loop_range1: 301s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for j in __loop_range2: 301s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 301s continue 301s 301s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 301s 301s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 301s continue 301s 301s 301s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 301s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 301s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 301s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 301s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 301s 301s 301s 301s 301s 301s 301s Target id: _cell.reciprocal_angle_alpha 301s Found explicit loop category alias: c for cell 301s Target id: _atom_sites_cartn_transform.mat_23 301s Target id: _cell.metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: _refln.hkl 301s Found explicit loop category alias: r for refln 301s Target id: _refln.a_meas 301s Target id: _refine_ls.f_calc_precision 301s Target id: _geom_hbond.distance_da 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _exptl_crystal.colour 301s Target id: _reflns.limit_min 301s Found explicit loop category alias: t for reflns 301s Target id: _atom_sites_cartn_transform.mat_31 301s Target id: _cell.reciprocal_orthogonal_matrix 301s Target id: _atom_sites_cartn_transform.matrix 301s Target id: _cell_measurement_refln.hkl 301s Found explicit loop category alias: c for cell_measurement_refln 301s Target id: _cell.reciprocal_metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: _display_colour.rgb 301s Found explicit loop category alias: c for display_colour 301s Target id: _refln.intensity_calc 301s Target id: _refln.b_meas 301s Target id: _space_group.crystal_system 301s Target id: _atom_site_aniso.matrix_u 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _refine_diff.density_rms 301s Target id: _diffrn_orient_matrix.ubij 301s Found explicit loop category alias: o for diffrn_orient_matrix 301s Target id: _refln.f_squared_meas_su 301s Target id: _model_site.radius_bond 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Target id: _atom_sites_fract_transform.vector 301s Found explicit loop category alias: t for atom_sites_fract_transform 301s Target id: _atom_sites_cartn_transform.vector 301s Target id: _atom_sites_cartn_transform.mat_33 301s Target id: geom_torsion 301s Syntax error at position 1410, line 169850 token =, value = 301s Surrounding text: .atom_site_label_1 = m1.label 301s .atom_site_label_2 *= m2.label 301s .atom_site_label_3 = m3.label 301s 301s Syntax error in method for geom_torsion; leaving as is 301s ("", 'SyntaxError()') 301s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 301s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 301s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 301s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 301s tok = call_errorfunc(self.errorfunc, errtoken, self) 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 301s r = errorfunc(token) 301s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 301s raise SyntaxError 301s None 301s Target id: _refln.a_calc 301s Target id: _atom_site.cartn_xyz 301s Found explicit loop category alias: a for atom_site 301s Target id: _cell.reciprocal_length_c 301s Target id: _refln.f_squared_meas 301s Target id: _cell.vector_a 301s Target id: _cell.convert_uiso_to_uij 301s Found explicit loop category alias: c for cell 301s Target id: _space_group_symop.seitz_matrix 301s Target id: _atom_site_aniso.matrix_b 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _geom_hbond.distance_ha 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _model_site.radius_contact 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Target id: atom_type 301s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 301s typelist = list() 301s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_atom_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 301s if type not in typelist: 301s typelist = drel_runtime.aug_append(typelist,type) 301s 301s 301s 301s for type in copy(typelist): 301s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 301s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 301s 301s 301s 301s Target id: geom_contact 301s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 301s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 301s 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for __pi2 in __loop_range2: 301s if ciffile["_model_site.symop"][__pi2]!='1_555': 301s continue 301s 301s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 301s 301s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 301s 301s label = ciffile["_model_site.label"][__pi2] 301s 301s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_space_group_symop.id'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range3 = range(len(ciffile[__pycitems[0]])) 301s for ns in __loop_range3: 301s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 301s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s tran = list( StarList([i,j,k])) 301s bxyz = drel_runtime.drel_add(axyz,tran) 301s 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 301s 301s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 301s 301s if dradc: 301s continue 301s 301s 301s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 301s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 301s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 301s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 301s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s Target id: _atom_type.radius_contact 301s Target id: _atom_sites_cartn_transform.mat_22 301s Target id: _space_group_symop.rt 301s Target id: _space_group_symop.id 301s Target id: _refln.f_meas 301s Target id: _cell.reciprocal_angle_gamma 301s Found explicit loop category alias: c for cell 301s Target id: geom_angle 301s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 301s dmin = ciffile['_geom.bond_distance_min'] 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for i in __loop_range1: 301s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for j in __loop_range2: 301s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 301s continue 301s 301s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 301s 301s d1 = numpy.linalg.norm( v1) 301s 301s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 301s continue 301s 301s 301s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 301s 301s __pyallitems = {'_model_site.symop', '_model_site.radius_contact', '_model_site.label', '_model_site.radius_bond', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.index', '_model_site.fract_xyz'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range3 = range(len(ciffile[__pycitems[0]])) 301s __loop_range3 = [a for a in __loop_range3 if a > j] 301s for k in __loop_range3: 301s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 301s continue 301s 301s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 301s 301s d2 = numpy.linalg.norm( v2) 301s 301s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 301s continue 301s 301s 301s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 301s 301s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 301s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 301s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 301s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 301s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 301s 301s 301s 301s 301s 301s 301s 301s 301s Target id: _atom_sites_fract_transform.matrix 301s Found explicit loop category alias: a for atom_sites_fract_transform 301s Target id: _diffrn_refln.hkl 301s Found explicit loop category alias: a for diffrn_refln 301s Target id: _atom_sites_cartn_transform.mat_32 301s Target id: _cell.reciprocal_length_a 301s Target id: _exptl_crystal.f_000 301s Target id: _diffrn_reflns.limit_max 301s Found explicit loop category alias: t for diffrn_reflns 301s Target id: _geom_angle.value 301s Found explicit loop category alias: a for geom_angle 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _diffrn_orient_refln.hkl 301s Found explicit loop category alias: a for diffrn_orient_refln 301s Target id: _cell.atomic_mass 301s Target id: _refln.f_complex 301s Found explicit loop category alias: r for refln 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type_scat 301s Target id: _refln.d_spacing 301s Target id: _diffrn_reflns.limit_min 301s Found explicit loop category alias: t for diffrn_reflns 301s Target id: _atom_site.type_symbol 301s Target id: _refln.form_factor_table 301s Found explicit loop category alias: r for refln 301s Target id: _atom_sites_cartn_transform.mat_11 301s Target id: _refine_ls.r_factor_all 301s Target id: _refln.phase_calc 301s Target id: _cell.vector_c 301s Target id: _atom_type.key 301s Target id: _model_site.adp_eigen_system 301s Target id: _geom_contact.distance 301s Found explicit loop category alias: c for geom_contact 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _cell.reciprocal_vector_b 301s Found explicit loop category alias: c for cell 301s Target id: _reflns.limit_max 301s Found explicit loop category alias: t for reflns 301s Target id: _refine_diff.density_max 301s Target id: _refln.b_calc 301s Target id: _atom_sites_cartn_transform.mat_12 301s Target id: _diffrn_standard_refln.hkl 301s Found explicit loop category alias: d for diffrn_standard_refln 301s Target id: _atom_type.number_in_cell 301s Found explicit loop category alias: t for atom_type 301s Target id: _space_group_symop.t 301s Target id: _space_group.multiplicity 301s Target id: _cell.reciprocal_vector_c 301s Found explicit loop category alias: c for cell 301s Target id: _model_site.cartn_xyz 301s Found explicit loop category alias: m for model_site 301s Target id: _refln.f_calc 301s Target id: _exptl_crystal.density_diffrn 301s Target id: _geom_hbond.distance_dh 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _atom_sites_cartn_transform.mat_21 301s Target id: model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 301s atomlist = list() 301s __pyallitems = {'_atom_site.fract_y', '_atom_site_aniso.B_22_su', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.tensor_beta', '_atom_site.refinement_flags', '_atom_site_aniso.B_33_su', '_atom_site.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site.refinement_flags_posn', '_atom_site.adp_type', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.chemical_conn_number', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.Wyckoff_symbol', '_atom_site.fract_y_su', '_atom_site.label_component_2', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_4', '_atom_site.disorder_assembly', '_atom_site.Cartn_z_su', '_atom_site.constraints', '_atom_site_aniso.B_22', '_atom_site.U_iso_or_equiv', '_atom_site.occupancy', '_atom_site.B_iso_or_equiv', '_atom_site.Cartn_x', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_site.Cartn_y', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.restraints', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.ratio', '_atom_site.label_component_6', '_atom_site.label_component_1', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.occupancy_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.matrix_U', '_atom_site.calc_flag', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_atom_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 301s 301s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 301s 301s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 301s 301s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 301s 301s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 301s 301s 301s molelist = list() 301s dmin = ciffile['_geom.bond_distance_min'] 301s m = 0 301s n = 0 301s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 301s if m1!=0: 301s continue 301s 301s m = drel_runtime.aug_add(m,1) 301s 301s n = drel_runtime.aug_add(n,1) 301s 301s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 301s 301s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 301s 301s while True: 301s connect = "no" 301s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 301s if m2!=m: 301s continue 301s 301s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 301s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.id'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_space_group_symop.id'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for ns in __loop_range2: 301s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 301s bxyz,tran = Closest( axyz,a2,ciffile) 301s 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 301s 301s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 301s 301s if d>dmin and d 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 301s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 301s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 301s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 301s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 301s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 301s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 301s def Closest (v,w,ciffile): 301s d = numpy.subtract(v,w) 301s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 301s 301s Closest = list( [drel_runtime.drel_add(v,t),t]) 301s 301s 301s return Closest 301s 301s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 301s def AtomType (s,ciffile): 301s m = len( s) 301s n = 1 301s 301s if m>1 and s[1] not in '0123456789': 301s n = 2 301s 301s 301s if m>2 and s[2] in '+-': 301s n = 3 301s 301s 301s if m>3 and s[3] in '+-': 301s n = 4 301s 301s 301s AtomType = s[0:n] 301s 301s 301s return AtomType 301s 301s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 301s def SymKey (s,ciffile): 301s if s=='.': 301s n = 1 301s 301s else: 301s n = int( s[0]) 301s 301s SymKey = n 301s 301s 301s return SymKey 301s 301s Set sub_subject to space_group_symop 301s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 301s def SymEquiv (c,x,ciffile): 301s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 301s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 301s 301s 301s return SymEquiv 301s 301s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 301s def SymLat (s,ciffile): 301s if s[0]==' ': 301s v = StarList([5,5,5]) 301s 301s else: 301s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 301s 301s SymLat = numpy.subtract(v,5) 301s 301s 301s return SymLat 301s 301s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 301s def SeitzFromJones (j,ciffile): 301s joneschrs = "123456xyz/,+- " 301s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 301s 301s axis = 0 301s 301s sign = 1 301s 301s inum = 0 301s 301s for i in range(0,numpy.subtract(len( j),1)+1,1): 301s c = j[i] 301s if c not in joneschrs: 301s print( 'illegal char in symmetry xyz') 301s 301s 301s if c==' ': 301s continue 301s 301s 301s if c==',': 301s axis = drel_runtime.aug_add(axis,1) 301s inum = 0 301s 301s sign = 1 301s 301s 301s elif c=='+': 301s sign = drel_runtime.drel_dot(+1,1) 301s 301s elif c=='-': 301s sign = drel_runtime.drel_dot(-1,1) 301s 301s elif c=='x': 301s s[axis,0] = sign 301s 301s elif c=='y': 301s s[axis,1] = sign 301s 301s elif c=='z': 301s s[axis,2] = sign 301s 301s else: 301s if inum==0: 301s m = int( c) 301s 301s if inum==1 and c!='/': 301s print( 'illegal num in symmetry xyz') 301s 301s 301s if inum==2: 301s n = int( c) 301s if n==5: 301s print( 'illegal translation in symmetry xyz') 301s 301s 301s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 301s 301s sign = 1 301s 301s 301s 301s inum = drel_runtime.aug_add(inum,1) 301s 301s 301s 301s 301s 301s SeitzFromJones = s 301s 301s 301s return SeitzFromJones 302s 302s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 302s def Symop (n,t,ciffile): 302s d = drel_runtime.drel_add(t,5) 302s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 302s 302s 302s return Symop 302s 302s demo_dic0.1.1 is a DDLm dictionary 302s Import mode All applied to following frames 302s [] 302s Loopable cats:['detector_axis', 'diffrn_scan_simple', 'diffrn_data_frame', 'simple_data_axis', 'diffrn_detector_element', 'diffrn_scan_frame_axis', 'diffrn_measurement', 'array_data', 'full_frame', 'diffrn_measurement_axis', 'array_element_size', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_monitor', 'array_structure_list', 'diffrn_radiation', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'diffrn_scan_simple_frames', 'diffrn_refln', 'diffrn_scan', 'diffrn_detector_axis', 'array_intensities', 'array_structure_list_section', 'array_structure', 'diffrn_detector', 'goniometer_axis', 'diffrn_scan_frame', 'diffrn_scan_axis', 'scan_array_data', 'array_structure_list_axis'] 302s Expansion list:{} 302s Expansion cat/obj values: {} 302s Keys for categories{'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_data': [['_array_data.binary_id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_structure': [['_array_structure.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']]} 302s Doing full dictionary initialisation 302s Target id: _axis.key 302s Target id: _diffrn_scan_axis.key 302s Target id: _axis.vector[3] 302s Target id: _simple_array_axis.vector_convention2 302s Found explicit loop category alias: saa for simple_array_axis 302s Target id: simple_data_axis 302s Set sub_subject to diffrn_scan 302s Set sub_subject to full_frame 302s Set sub_subject to diffrn_scan_simple 302s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 302s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_scan_array_data.scan_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 302s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 302s 302s frame_key = StarList([scan_id,one_frame_id]) 302s 302s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 302s 302s maxprec = 0 302s 302s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.id', '_array_structure_list.precedence'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list.array_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 302s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 302s precedence = ciffile["_array_structure_list.precedence"][__pi2] 302s 302s maxprec = max( StarList([maxprec,precedence])) 302s 302s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range3 = range(len(ciffile[__pycitems[0]])) 302s for __pi3 in __loop_range3: 302s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 302s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 302s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 302s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 302s 302s 302s 302s 302s 302s 302s 302s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 302s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 302s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 302s 302s 302s 302s 302s Target id: _axis.vector_convention2 302s Target id: _diffrn_detector_element.key 302s Target id: _full_frame.frame_id 302s Target id: array_data 302s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 302s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 302s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 302s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 302s 302s 302s 302s 302s Target id: _diffrn_detector_monolithic_element.key 302s Target id: _diffrn_scan.number_of_detectors 302s Target id: _axis.offset 302s Target id: _array_structure_list_axis.id 302s Target id: _diffrn_scan.frame_id_start 302s Found explicit loop category alias: ds for diffrn_scan 302s Target id: _diffrn_data_frame.detector_element_key 302s Target id: _axis.vector[1] 302s Target id: simple_array_axis 302s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 302s seen_sets = list() 302s seen_axes = list() 302s coupled_sets = list() 302s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 302s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 302s 302s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 302s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 302s 302s else: 302s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 302s 302s 302s 302s coupled_axes = list() 302s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.angular_pitch'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 302s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 302s 302s 302s __pyallitems = {'_axis.key', '_axis.vector[1]', '_axis.rotation', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.system', '_axis.offset_convention2', '_axis.rotation_axis', '_axis.type', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector_convention2', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset', '_axis.offset[3]', '_axis.equipment_component'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_axis.id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 302s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 302s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 302s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 302s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 302s 302s 302s 302s 302s Target id: _scan_array_data.array_data 302s Found explicit loop category alias: sad for scan_array_data 302s Set sub_subject to diffrn_scan 302s Set sub_subject to diffrn_scan_frame 302s Set sub_subject to full_frame 302s Set sub_subject to array_data 302s Target id: _diffrn_detector.number_of_elements 302s Found explicit loop category alias: dd for diffrn_detector 302s Target id: diffrn_scan_simple_frames 302s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 302s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_scan_array_data.scan_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 302s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 302s 302s 302s 302s 302s Target id: _full_frame.id 302s Target id: _simple_array_axis.offset_convention2 302s Found explicit loop category alias: saa for simple_array_axis 302s Target id: _diffrn_scan_simple.axis_id 302s Found explicit loop category alias: dss for diffrn_scan_simple 302s Target id: _axis.vector[2] 302s Target id: _axis.vector 302s Target id: _axis.offset_convention2 302s Target id: _diffrn_data_frame.key 302s Found explicit loop category alias: ddf for diffrn_data_frame 302s Target id: diffrn_scan_frame 302s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 302s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 302s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 302s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 302s 302s 302s 302s Target id: _diffrn_scan.number_of_scanned_axes 302s Found explicit loop category alias: ds for diffrn_scan 302s Target id: _diffrn_scan_frame.key 302s Target id: _full_frame.scan_id 302s Target id: _diffrn_scan_simple_frames.id 302s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 302s Target id: scan_array_data 302s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 302s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 302s 302s 302s 302s Target id: _array_structure_list.id 302s All recursive calls will set allow_defaults to False 302s Recursion watch: call stack: ['_detector_axis.id'] 302s Aliases for _detector_axis.id: [] 302s **Now constructing category detector_axis using DDLm attributes** 302s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 302s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 302s Aliases for _axis.key: [] 302s Executing function for _axis.key: 302s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 302s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 302s Function passed variables 'goniometer_phi' 'goniometer' 302s Function passed variables 'source' 'source' 302s Function passed variables 'gravity' 'gravity' 302s Function passed variables 'detector_z' 'detector' 302s Function passed variables 'detector_y' 'detector' 302s Function passed variables 'detector_x' 'detector' 302s Function passed variables 'detector_pitch' 'detector' 302s Function passed variables 'element_x' 'detector' 302s Function passed variables 'element_y' 'detector' 302s Adding _axis.key, found pre-existing names: ['_axis.vector[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.type', '_axis.offset[2]', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.vector[2]', '_axis.equipment'] 302s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 302s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s Source dataname set: {'offset_2', 'vector', 'vector_3', 'equipment_component', 'offset', 'key', 'id', 'offset_convention2', 'vector_convention2', 'rotation', 'offset_1', 'system', 'rotation_axis', 'type', 'vector_2', 'equipment', 'vector_1', 'depends_on', 'offset_3'} 302s Target dataname set: {'id', 'vector', 'vector_convention2', 'type', 'offset'} 302s Projecting through following datanames from axis to detector_axis{'vector', 'vector_convention2', 'type', 'offset'} 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 302s Aliases for _axis.vector: [] 302s Executing function for _axis.vector: 302s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 302s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 302s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 302s Function passed variables 1.0 0.0 0.0 302s Function passed variables 0.0 0.0 1.0 302s Function passed variables 0.0 -1.0 0.0 302s Function passed variables 0.0 0.0 -1.0 302s Function passed variables 0.0 1.0 0.0 302s Function passed variables 1.0 0.0 0.0 302s Function passed variables 0.0 1.0 0.0 302s Function passed variables 1.0 0.0 0.0 302s Function passed variables 0.0 1.0 0.0 302s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.vector[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.type', '_axis.offset[2]', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.vector[2]', '_axis.equipment'] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 302s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 302s Aliases for _axis.vector_convention2: [] 302s Executing function for _axis.vector_convention2: 302s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s Function passed variables array([1., 0., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([0., 0., 1.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([ 0., -1., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([ 0., 0., -1.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([0., 1., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([1., 0., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([0., 1., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([1., 0., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Function passed variables array([0., 1., 0.]) 302s Multiply -1 and 1 302s Multiply -1 and 1 302s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 302s [ 0, 1, 0], 302s [ 0, 0, -1]]) 302s Adding _axis.vector_convention2, found pre-existing names: ['_axis.key', '_axis.vector[3]', '_axis.depends_on', '_axis.vector[1]', '_axis.type', '_axis.offset[2]', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.vector[2]', '_axis.equipment', '_axis.vector'] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']}. 302s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 302s Aliases for _axis.offset: [] 302s Executing function for _axis.offset: 302s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 302s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 302s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables 0.0 0.0 0.0 302s Function passed variables -105.108 107.865 0.0 302s Function passed variables 0.0 0.0 0.0 302s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.vector[3]', '_axis.vector_convention2', '_axis.depends_on', '_axis.vector[1]', '_axis.type', '_axis.offset[2]', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.vector[2]', '_axis.equipment', '_axis.vector'] 302s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 302s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 302s Adding _detector_axis.id, found pre-existing names: [] 302s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 302s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 302s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 302s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 302s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 302s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2']} 302s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.vector'] 302s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 302s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 303s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type']}..... 303s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.id', '_detector_axis.vector'] 303s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 303s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 303s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type', '_detector_axis.offset']} 303s Fixing item order for ['_detector_axis.id'] 303s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]} 303s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 303s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 303s DDL_DIC3.11.05 is a DDLm dictionary 303s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 303s DDL_DIC3.11.05 is a DDLm dictionary 303s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 303s DDL_DIC3.11.05 is a DDLm dictionary 303s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 303s DDL_DIC3.11.05 is a DDLm dictionary 303s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 303s DDL_DIC3.11.05 is a DDLm dictionary 303s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 303s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key']........ 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s New name: _external_cat.junkjunk 304s New name: _some_other_cat.more_junk 304s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.08 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s DDL_DIC3.11.05 is a DDLm dictionary 304s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 304s New name: _external_cat.junkjunk 304s DDL_DIC3.11.05 is a DDLm dictionary 305s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key']....../usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 305s self.setUp() 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s ............../tmp/autopkgtest.iVy7Cx/build.S69/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 305s cif_as_text = open('tests/test.cif','r').read() 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s ... 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 305s New name: _description.junkjunk 305s Real name for new definition is _description.junkjunk 305s DDL_DIC3.11.05 is a DDLm dictionary 305s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 305s DDL_DIC3.11.05 is a DDLm dictionary 305s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 305s New name: _description.junkjunk 305s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 305s Writing DDL_DIC, 305s All blocks output. 305s DDL_DIC3.11.05 is a DDLm dictionary 305s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 305s DDL_DIC3.11.05 is a DDLm dictionary 305s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 305s DDL_DIC3.11.05 is a DDLm dictionary 305s Loopable cats:['dictionary_xref', 'dictionary_valid', 'method', 'enumeration_set', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias', 'category_key'] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'method': [['_method.purpose']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']]} 305s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 305s WARNING: ValidCifFile will be removed in the next release. 305s anbf_novel1.0 is a DDL1 dictionary 305s 1 invalid items found 305s 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 305s Writing Testblock, 305s All blocks output. 305s Writing tough_one, 305s Found line folded string for prefixing... 305s All blocks output. 305s Found prefix CIF:> 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output. 305s Writing Testblock, 305s All blocks output...6:17: Trying to find one of data_value_1, start_sc_line 305s > _item_3 [can_have_bracket_here_if_1.0] 305s > ^ 305s ....6:17: Trying to find one of data_value_1, start_sc_line 305s > _item_3 [can_have_bracket_here_if_1.0] 305s > ^ 305s ................................./tmp/autopkgtest.iVy7Cx/build.S69/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 305s open(self.testfile,"w").write(self.cf.WriteOut()) 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s ./tmp/autopkgtest.iVy7Cx/build.S69/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 305s open(self.testfile,"w").write(self.cf.WriteOut()) 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s ./tmp/autopkgtest.iVy7Cx/build.S69/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 305s open(self.testfile,"w").write(self.cf.WriteOut()) 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 305s > _item_1 ''' ''' ''' 305s > ^ 305s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 305s > _item_1 """ """ """ 305s > ^ 305s ./tmp/autopkgtest.iVy7Cx/build.S69/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 305s s = open("tests/cif_template.cif","r").read() 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 305s template_string = open(template_file).read() 305s ResourceWarning: Enable tracemalloc to get the object allocation traceback 305s . 305s Writing Testblock, 305s All blocks output. 305s Writing Test, 305s All blocks output. 305s 305s loop_ 305s _Item_Name_1 305s _item_name#2 305s _item_%$#3 305s 1 'hello' 15.462 305s 2 'good_bye' -99.34 305s 3 'a space' 10804 305s 4 '# 4' 0.0001 305s _non_loop_item 'Non loop string item' 305s _number_item 15.65 305s _planet 'Saturn' 305s _satellite 'Titan' 305s _rings 'True' 305s loop_ 305s _ck_1 305s _Ck_2 305s _stuff 305s '1' 'ho' 'Q' 305s '1' 'ho' 'W' 305s '1' 'ho' 'E' 305s '2' 'ho' 'R' 305s '2' 'ho' 'T' 305s '2' 'ho' 'Y' 305s '3' 'ho' 'U' 305s '3' 'ho' 'I' 305s '3' 'ho' 'O' 305s Compound keyed packet: ['2', 'b', 'Y'] 305s Keyed packet: [2, 'good_bye', -99.34] 305s Test pack: [1, 'hello', 15.462] 305s Test pack: [2, 'good_bye', -99.34] 305s Test pack: [3, 'a space', 10804] 305s Test pack: [4, '# 4', 0.0001] 305s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 305s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 305s Before packet removal 305s 305s loop_ 305s _Item_Name_1 305s _item_name#2 305s _item_%$#3 305s 1 'hello' 15.462 305s 2 'good_bye' -99.34 305s 3 'a space' 10804 305s 4 '# 4' 0.0001 305s _non_loop_item 'Non loop string item' 305s _number_item 15.65 305s _planet 'Saturn' 305s _satellite 'Titan' 305s _rings 'True' 305s loop_ 305s _ck_1 305s _Ck_2 305s _stuff 305s '1' 'r' 'Q' 305s '1' 'g' 'W' 305s '1' 'b' 'E' 305s '2' 'r' 'R' 305s '2' 'g' 'T' 305s '2' 'b' 'Y' 305s '3' 'r' 'U' 305s '3' 'g' 'I' 305s '3' 'b' 'O' 305s After packet 3 removal: 305s Keyed packet: [2, 'good_bye', -99.34] 305s Keyed packet: [4, '# 4', 0.0001] 305s After packet removal: 305s 305s loop_ 305s _Item_Name_1 305s _item_name#2 305s _item_%$#3 305s 1 'hello' 15.462 305s 2 'good_bye' -99.34 305s 4 '# 4' 0.0001 305s _non_loop_item 'Non loop string item' 305s _number_item 15.65 305s _planet 'Saturn' 305s _satellite 'Titan' 305s _rings 'True' 305s loop_ 305s _ck_1 305s _Ck_2 305s _stuff 305s '1' 'r' 'Q' 305s '1' 'g' 'W' 305s '1' 'b' 'E' 305s '2' 'r' 'R' 305s '2' 'g' 'T' 305s '2' 'b' 'Y' 305s '3' 'r' 'U' 305s '3' 'g' 'I' 305s '3' 'b' 'O' 305s Writing Toplevel, 305s All blocks output. 305s 305s ########################################################################## 305s # Crystallographic Information Format file 305s # Produced by PyCifRW module 305s # 305s # This is a CIF file. CIF has been adopted by the International 305s # Union of Crystallography as the standard for data archiving and 305s # transmission. 305s # 305s # For information on this file format, follow the CIF links at 305s # http://www.iucr.org 305s ########################################################################## 305s 305s data_Toplevel 305s 305s 305s save_1 305s 305s _s1_item1 b 305s 305s save_ 305s 305s 305s save_12 305s 305s _s12_item1 c 305s 305s save_ 305s 305s 305s save_13 305s 305s _s13_item1 d 305s 305s save_ 305s 305s 305s save_2 305s 305s _s2_item1 f 305s 305s save_ 305s 305s 305s save_21 305s 305s _s21_item1 g 305s 305s save_ 305s 305s 305s save_211 305s 305s _s211_item1 h 305s 305s save_ 305s 305s 305s save_212 305s 305s _s212_item1 i 305s 305s save_ 305s 305s 305s save_22 305s 305s _s22_item1 j 305s 305s save_ 305s 305s 305s save_toplevel 305s 305s _item_1 k 305s 305s save_ 305s 305s _item_1 a 305s _item_2 e 305s Writing testblock, 305s All blocks output. 305s Writing testblock, 305s All blocks output. 305s vector is ['1', '2', '3'] 305s Writing testblock, 305s All blocks output. 305s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 305s next end 1 305s next end 78 305s Start 11, last_end 1 305s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 305s Start 29, last_end 1 305s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 305s next end 1 305s next end 78 305s Start 11, last_end 1 305s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 305s Start 29, last_end 1 305s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 305s next end 1 305s next end 78 305s Start 11, last_end 1 305s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 305s Start 29, last_end 1 305s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 305s Writing test, 305s All blocks output. 305s . 305s ---------------------------------------------------------------------- 305s Ran 182 tests in 119.281s 305s 305s OK (skipped=1, expected failures=2) 306s autopkgtest [21:40:16]: test command1: -----------------------] 306s autopkgtest [21:40:16]: test command1: - - - - - - - - - - results - - - - - - - - - - 306s command1 PASS 306s autopkgtest [21:40:16]: test pybuild-autopkgtest: preparing testbed 306s Reading package lists... 307s Building dependency tree... 307s Reading state information... 307s Starting pkgProblemResolver with broken count: 0 307s Starting 2 pkgProblemResolver with broken count: 0 307s Done 308s The following NEW packages will be installed: 308s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 308s cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu debhelper debugedit 308s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 308s g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc gcc-14 308s gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gettext iconx intltool-debian 308s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 308s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 308s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 308s libpython3-all-dev libpython3-dev libpython3.13-dev libquadmath0 308s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 308s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 308s python3-iniconfig python3-packaging python3-pluggy python3-pytest 308s python3.13-dev tex-common zlib1g-dev 308s 0 upgraded, 65 newly installed, 0 to remove and 0 not upgraded. 308s Need to get 79.2 MB of archives. 308s After this operation, 271 MB of additional disk space will be used. 308s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 m4 amd64 1.4.19-7 [263 kB] 308s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 autoconf all 2.72-3ubuntu1 [383 kB] 308s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 autotools-dev all 20220109.1 [44.9 kB] 308s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 automake all 1:1.17-3ubuntu1 [572 kB] 308s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 autopoint all 0.23.1-1 [619 kB] 308s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 libisl23 amd64 0.27-1 [685 kB] 308s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 libmpc3 amd64 1.3.1-1build2 [55.3 kB] 308s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14-x86-64-linux-gnu amd64 14.2.0-17ubuntu3 [11.9 MB] 308s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14 amd64 14.2.0-17ubuntu3 [1030 B] 308s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-x86-64-linux-gnu amd64 4:14.2.0-1ubuntu1 [5586 B] 308s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp amd64 4:14.2.0-1ubuntu1 [22.4 kB] 308s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 libcc1-0 amd64 15-20250222-0ubuntu1 [47.0 kB] 308s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 libgomp1 amd64 15-20250222-0ubuntu1 [148 kB] 308s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 libitm1 amd64 15-20250222-0ubuntu1 [28.6 kB] 308s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libasan8 amd64 15-20250222-0ubuntu1 [3055 kB] 308s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 liblsan0 amd64 15-20250222-0ubuntu1 [1355 kB] 308s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 libtsan2 amd64 15-20250222-0ubuntu1 [2756 kB] 308s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 libubsan1 amd64 15-20250222-0ubuntu1 [1205 kB] 308s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 libhwasan0 amd64 15-20250222-0ubuntu1 [1677 kB] 308s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 libquadmath0 amd64 15-20250222-0ubuntu1 [152 kB] 308s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 libgcc-14-dev amd64 14.2.0-17ubuntu3 [2816 kB] 308s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14-x86-64-linux-gnu amd64 14.2.0-17ubuntu3 [23.3 MB] 308s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14 amd64 14.2.0-17ubuntu3 [536 kB] 308s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-x86-64-linux-gnu amd64 4:14.2.0-1ubuntu1 [1208 B] 308s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc amd64 4:14.2.0-1ubuntu1 [5004 B] 308s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 libstdc++-14-dev amd64 14.2.0-17ubuntu3 [2486 kB] 308s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14-x86-64-linux-gnu amd64 14.2.0-17ubuntu3 [13.4 MB] 308s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14 amd64 14.2.0-17ubuntu3 [21.8 kB] 308s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-x86-64-linux-gnu amd64 4:14.2.0-1ubuntu1 [968 B] 308s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 g++ amd64 4:14.2.0-1ubuntu1 [1100 B] 308s Get:31 http://ftpmaster.internal/ubuntu plucky/main amd64 build-essential amd64 12.10ubuntu1 [4928 B] 308s Get:32 http://ftpmaster.internal/ubuntu plucky/main amd64 libdebhelper-perl all 13.24.1ubuntu2 [95.4 kB] 308s Get:33 http://ftpmaster.internal/ubuntu plucky/main amd64 libtool all 2.5.4-4 [168 kB] 308s Get:34 http://ftpmaster.internal/ubuntu plucky/main amd64 dh-autoreconf all 20 [16.1 kB] 308s Get:35 http://ftpmaster.internal/ubuntu plucky/main amd64 libarchive-zip-perl all 1.68-1 [90.2 kB] 308s Get:36 http://ftpmaster.internal/ubuntu plucky/main amd64 libfile-stripnondeterminism-perl all 1.14.1-2 [20.3 kB] 308s Get:37 http://ftpmaster.internal/ubuntu plucky/main amd64 dh-strip-nondeterminism all 1.14.1-2 [5064 B] 308s Get:38 http://ftpmaster.internal/ubuntu plucky/main amd64 debugedit amd64 1:5.1-2 [47.0 kB] 308s Get:39 http://ftpmaster.internal/ubuntu plucky/main amd64 dwz amd64 0.15-1build6 [115 kB] 308s Get:40 http://ftpmaster.internal/ubuntu plucky/main amd64 gettext amd64 0.23.1-1 [1086 kB] 308s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 308s Get:42 http://ftpmaster.internal/ubuntu plucky/main amd64 po-debconf all 1.0.21+nmu1 [233 kB] 308s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 debhelper all 13.24.1ubuntu2 [895 kB] 308s Get:44 http://ftpmaster.internal/ubuntu plucky/universe amd64 dh-python all 6.20250308 [118 kB] 308s Get:45 http://ftpmaster.internal/ubuntu plucky/main amd64 libxpm4 amd64 1:3.5.17-1build2 [36.5 kB] 308s Get:46 http://ftpmaster.internal/ubuntu plucky/universe amd64 iconx amd64 9.5.24a-2 [174 kB] 308s Get:47 http://ftpmaster.internal/ubuntu plucky/main amd64 libexpat1-dev amd64 2.6.4-1 [148 kB] 308s Get:48 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 308s Get:49 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 308s Get:50 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-sphinxdoc all 8.1.3-4 [30.9 kB] 308s Get:51 http://ftpmaster.internal/ubuntu plucky/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1ubuntu1 [895 kB] 308s Get:52 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3.13-dev amd64 3.13.2-2 [5503 kB] 308s Get:53 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3-dev amd64 3.13.2-2 [10.7 kB] 308s Get:54 http://ftpmaster.internal/ubuntu plucky/main amd64 libpython3-all-dev amd64 3.13.2-2 [910 B] 308s Get:55 http://ftpmaster.internal/ubuntu plucky/universe amd64 pybuild-plugin-autopkgtest all 6.20250308 [1744 B] 308s Get:56 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-all amd64 3.13.2-2 [884 B] 308s Get:57 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-dev amd64 3.13.2-2 [509 kB] 308s Get:58 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-dev amd64 3.13.2-2 [26.7 kB] 308s Get:59 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-all-dev amd64 3.13.2-2 [908 B] 308s Get:60 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-iniconfig all 1.1.1-2 [6024 B] 308s Get:61 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-packaging all 24.2-1 [51.5 kB] 309s Get:62 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pluggy all 1.5.0-1 [21.0 kB] 309s Get:63 http://ftpmaster.internal/ubuntu plucky/universe amd64 python3-pytest all 8.3.5-1 [252 kB] 309s Get:64 http://ftpmaster.internal/ubuntu plucky/universe amd64 tex-common all 6.19 [29.8 kB] 309s Get:65 http://ftpmaster.internal/ubuntu plucky/universe amd64 noweb amd64 2.13-1 [654 kB] 309s Fetched 79.2 MB in 1s (110 MB/s) 309s Selecting previously unselected package m4. 309s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 85856 files and directories currently installed.) 309s Preparing to unpack .../00-m4_1.4.19-7_amd64.deb ... 309s Unpacking m4 (1.4.19-7) ... 309s Selecting previously unselected package autoconf. 309s Preparing to unpack .../01-autoconf_2.72-3ubuntu1_all.deb ... 309s Unpacking autoconf (2.72-3ubuntu1) ... 309s Selecting previously unselected package autotools-dev. 309s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 309s Unpacking autotools-dev (20220109.1) ... 309s Selecting previously unselected package automake. 309s Preparing to unpack .../03-automake_1%3a1.17-3ubuntu1_all.deb ... 309s Unpacking automake (1:1.17-3ubuntu1) ... 309s Selecting previously unselected package autopoint. 309s Preparing to unpack .../04-autopoint_0.23.1-1_all.deb ... 309s Unpacking autopoint (0.23.1-1) ... 309s Selecting previously unselected package libisl23:amd64. 309s Preparing to unpack .../05-libisl23_0.27-1_amd64.deb ... 309s Unpacking libisl23:amd64 (0.27-1) ... 309s Selecting previously unselected package libmpc3:amd64. 309s Preparing to unpack .../06-libmpc3_1.3.1-1build2_amd64.deb ... 309s Unpacking libmpc3:amd64 (1.3.1-1build2) ... 309s Selecting previously unselected package cpp-14-x86-64-linux-gnu. 309s Preparing to unpack .../07-cpp-14-x86-64-linux-gnu_14.2.0-17ubuntu3_amd64.deb ... 309s Unpacking cpp-14-x86-64-linux-gnu (14.2.0-17ubuntu3) ... 310s Selecting previously unselected package cpp-14. 310s Preparing to unpack .../08-cpp-14_14.2.0-17ubuntu3_amd64.deb ... 310s Unpacking cpp-14 (14.2.0-17ubuntu3) ... 310s Selecting previously unselected package cpp-x86-64-linux-gnu. 310s Preparing to unpack .../09-cpp-x86-64-linux-gnu_4%3a14.2.0-1ubuntu1_amd64.deb ... 310s Unpacking cpp-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 310s Selecting previously unselected package cpp. 310s Preparing to unpack .../10-cpp_4%3a14.2.0-1ubuntu1_amd64.deb ... 310s Unpacking cpp (4:14.2.0-1ubuntu1) ... 310s Selecting previously unselected package libcc1-0:amd64. 310s Preparing to unpack .../11-libcc1-0_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libcc1-0:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libgomp1:amd64. 310s Preparing to unpack .../12-libgomp1_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libgomp1:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libitm1:amd64. 310s Preparing to unpack .../13-libitm1_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libitm1:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libasan8:amd64. 310s Preparing to unpack .../14-libasan8_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libasan8:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package liblsan0:amd64. 310s Preparing to unpack .../15-liblsan0_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking liblsan0:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libtsan2:amd64. 310s Preparing to unpack .../16-libtsan2_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libtsan2:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libubsan1:amd64. 310s Preparing to unpack .../17-libubsan1_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libubsan1:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libhwasan0:amd64. 310s Preparing to unpack .../18-libhwasan0_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libhwasan0:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libquadmath0:amd64. 310s Preparing to unpack .../19-libquadmath0_15-20250222-0ubuntu1_amd64.deb ... 310s Unpacking libquadmath0:amd64 (15-20250222-0ubuntu1) ... 310s Selecting previously unselected package libgcc-14-dev:amd64. 310s Preparing to unpack .../20-libgcc-14-dev_14.2.0-17ubuntu3_amd64.deb ... 310s Unpacking libgcc-14-dev:amd64 (14.2.0-17ubuntu3) ... 310s Selecting previously unselected package gcc-14-x86-64-linux-gnu. 310s Preparing to unpack .../21-gcc-14-x86-64-linux-gnu_14.2.0-17ubuntu3_amd64.deb ... 310s Unpacking gcc-14-x86-64-linux-gnu (14.2.0-17ubuntu3) ... 311s Selecting previously unselected package gcc-14. 311s Preparing to unpack .../22-gcc-14_14.2.0-17ubuntu3_amd64.deb ... 311s Unpacking gcc-14 (14.2.0-17ubuntu3) ... 311s Selecting previously unselected package gcc-x86-64-linux-gnu. 311s Preparing to unpack .../23-gcc-x86-64-linux-gnu_4%3a14.2.0-1ubuntu1_amd64.deb ... 311s Unpacking gcc-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 311s Selecting previously unselected package gcc. 311s Preparing to unpack .../24-gcc_4%3a14.2.0-1ubuntu1_amd64.deb ... 311s Unpacking gcc (4:14.2.0-1ubuntu1) ... 311s Selecting previously unselected package libstdc++-14-dev:amd64. 311s Preparing to unpack .../25-libstdc++-14-dev_14.2.0-17ubuntu3_amd64.deb ... 311s Unpacking libstdc++-14-dev:amd64 (14.2.0-17ubuntu3) ... 311s Selecting previously unselected package g++-14-x86-64-linux-gnu. 311s Preparing to unpack .../26-g++-14-x86-64-linux-gnu_14.2.0-17ubuntu3_amd64.deb ... 311s Unpacking g++-14-x86-64-linux-gnu (14.2.0-17ubuntu3) ... 312s Selecting previously unselected package g++-14. 312s Preparing to unpack .../27-g++-14_14.2.0-17ubuntu3_amd64.deb ... 312s Unpacking g++-14 (14.2.0-17ubuntu3) ... 312s Selecting previously unselected package g++-x86-64-linux-gnu. 312s Preparing to unpack .../28-g++-x86-64-linux-gnu_4%3a14.2.0-1ubuntu1_amd64.deb ... 312s Unpacking g++-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 312s Selecting previously unselected package g++. 312s Preparing to unpack .../29-g++_4%3a14.2.0-1ubuntu1_amd64.deb ... 312s Unpacking g++ (4:14.2.0-1ubuntu1) ... 312s Selecting previously unselected package build-essential. 312s Preparing to unpack .../30-build-essential_12.10ubuntu1_amd64.deb ... 312s Unpacking build-essential (12.10ubuntu1) ... 312s Selecting previously unselected package libdebhelper-perl. 312s Preparing to unpack .../31-libdebhelper-perl_13.24.1ubuntu2_all.deb ... 312s Unpacking libdebhelper-perl (13.24.1ubuntu2) ... 312s Selecting previously unselected package libtool. 312s Preparing to unpack .../32-libtool_2.5.4-4_all.deb ... 312s Unpacking libtool (2.5.4-4) ... 312s Selecting previously unselected package dh-autoreconf. 312s Preparing to unpack .../33-dh-autoreconf_20_all.deb ... 312s Unpacking dh-autoreconf (20) ... 312s Selecting previously unselected package libarchive-zip-perl. 312s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 312s Unpacking libarchive-zip-perl (1.68-1) ... 312s Selecting previously unselected package libfile-stripnondeterminism-perl. 312s Preparing to unpack .../35-libfile-stripnondeterminism-perl_1.14.1-2_all.deb ... 312s Unpacking libfile-stripnondeterminism-perl (1.14.1-2) ... 312s Selecting previously unselected package dh-strip-nondeterminism. 312s Preparing to unpack .../36-dh-strip-nondeterminism_1.14.1-2_all.deb ... 312s Unpacking dh-strip-nondeterminism (1.14.1-2) ... 312s Selecting previously unselected package debugedit. 312s Preparing to unpack .../37-debugedit_1%3a5.1-2_amd64.deb ... 312s Unpacking debugedit (1:5.1-2) ... 312s Selecting previously unselected package dwz. 312s Preparing to unpack .../38-dwz_0.15-1build6_amd64.deb ... 312s Unpacking dwz (0.15-1build6) ... 312s Selecting previously unselected package gettext. 312s Preparing to unpack .../39-gettext_0.23.1-1_amd64.deb ... 312s Unpacking gettext (0.23.1-1) ... 312s Selecting previously unselected package intltool-debian. 312s Preparing to unpack .../40-intltool-debian_0.35.0+20060710.6_all.deb ... 312s Unpacking intltool-debian (0.35.0+20060710.6) ... 312s Selecting previously unselected package po-debconf. 312s Preparing to unpack .../41-po-debconf_1.0.21+nmu1_all.deb ... 312s Unpacking po-debconf (1.0.21+nmu1) ... 312s Selecting previously unselected package debhelper. 312s Preparing to unpack .../42-debhelper_13.24.1ubuntu2_all.deb ... 312s Unpacking debhelper (13.24.1ubuntu2) ... 312s Selecting previously unselected package dh-python. 312s Preparing to unpack .../43-dh-python_6.20250308_all.deb ... 312s Unpacking dh-python (6.20250308) ... 312s Selecting previously unselected package libxpm4:amd64. 312s Preparing to unpack .../44-libxpm4_1%3a3.5.17-1build2_amd64.deb ... 312s Unpacking libxpm4:amd64 (1:3.5.17-1build2) ... 312s Selecting previously unselected package iconx. 312s Preparing to unpack .../45-iconx_9.5.24a-2_amd64.deb ... 312s Unpacking iconx (9.5.24a-2) ... 312s Selecting previously unselected package libexpat1-dev:amd64. 312s Preparing to unpack .../46-libexpat1-dev_2.6.4-1_amd64.deb ... 312s Unpacking libexpat1-dev:amd64 (2.6.4-1) ... 312s Selecting previously unselected package libjs-jquery. 312s Preparing to unpack .../47-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 312s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 312s Selecting previously unselected package libjs-underscore. 312s Preparing to unpack .../48-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 312s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 312s Selecting previously unselected package libjs-sphinxdoc. 312s Preparing to unpack .../49-libjs-sphinxdoc_8.1.3-4_all.deb ... 312s Unpacking libjs-sphinxdoc (8.1.3-4) ... 312s Selecting previously unselected package zlib1g-dev:amd64. 312s Preparing to unpack .../50-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_amd64.deb ... 312s Unpacking zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 312s Selecting previously unselected package libpython3.13-dev:amd64. 312s Preparing to unpack .../51-libpython3.13-dev_3.13.2-2_amd64.deb ... 312s Unpacking libpython3.13-dev:amd64 (3.13.2-2) ... 313s Selecting previously unselected package libpython3-dev:amd64. 313s Preparing to unpack .../52-libpython3-dev_3.13.2-2_amd64.deb ... 313s Unpacking libpython3-dev:amd64 (3.13.2-2) ... 313s Selecting previously unselected package libpython3-all-dev:amd64. 313s Preparing to unpack .../53-libpython3-all-dev_3.13.2-2_amd64.deb ... 313s Unpacking libpython3-all-dev:amd64 (3.13.2-2) ... 313s Selecting previously unselected package pybuild-plugin-autopkgtest. 313s Preparing to unpack .../54-pybuild-plugin-autopkgtest_6.20250308_all.deb ... 313s Unpacking pybuild-plugin-autopkgtest (6.20250308) ... 313s Selecting previously unselected package python3-all. 313s Preparing to unpack .../55-python3-all_3.13.2-2_amd64.deb ... 313s Unpacking python3-all (3.13.2-2) ... 313s Selecting previously unselected package python3.13-dev. 313s Preparing to unpack .../56-python3.13-dev_3.13.2-2_amd64.deb ... 313s Unpacking python3.13-dev (3.13.2-2) ... 313s Selecting previously unselected package python3-dev. 313s Preparing to unpack .../57-python3-dev_3.13.2-2_amd64.deb ... 313s Unpacking python3-dev (3.13.2-2) ... 313s Selecting previously unselected package python3-all-dev. 313s Preparing to unpack .../58-python3-all-dev_3.13.2-2_amd64.deb ... 313s Unpacking python3-all-dev (3.13.2-2) ... 313s Selecting previously unselected package python3-iniconfig. 313s Preparing to unpack .../59-python3-iniconfig_1.1.1-2_all.deb ... 313s Unpacking python3-iniconfig (1.1.1-2) ... 313s Selecting previously unselected package python3-packaging. 313s Preparing to unpack .../60-python3-packaging_24.2-1_all.deb ... 313s Unpacking python3-packaging (24.2-1) ... 313s Selecting previously unselected package python3-pluggy. 313s Preparing to unpack .../61-python3-pluggy_1.5.0-1_all.deb ... 313s Unpacking python3-pluggy (1.5.0-1) ... 313s Selecting previously unselected package python3-pytest. 313s Preparing to unpack .../62-python3-pytest_8.3.5-1_all.deb ... 313s Unpacking python3-pytest (8.3.5-1) ... 313s Selecting previously unselected package tex-common. 313s Preparing to unpack .../63-tex-common_6.19_all.deb ... 313s Unpacking tex-common (6.19) ... 313s Selecting previously unselected package noweb. 313s Preparing to unpack .../64-noweb_2.13-1_amd64.deb ... 313s Unpacking noweb (2.13-1) ... 313s Setting up dh-python (6.20250308) ... 313s Setting up python3-iniconfig (1.1.1-2) ... 313s Setting up libxpm4:amd64 (1:3.5.17-1build2) ... 313s Setting up libarchive-zip-perl (1.68-1) ... 313s Setting up libdebhelper-perl (13.24.1ubuntu2) ... 313s Setting up m4 (1.4.19-7) ... 313s Setting up python3-all (3.13.2-2) ... 313s Setting up libgomp1:amd64 (15-20250222-0ubuntu1) ... 313s Setting up tex-common (6.19) ... 314s update-language: texlive-base not installed and configured, doing nothing! 314s Setting up autotools-dev (20220109.1) ... 314s Setting up python3-packaging (24.2-1) ... 314s Setting up libexpat1-dev:amd64 (2.6.4-1) ... 314s Setting up libquadmath0:amd64 (15-20250222-0ubuntu1) ... 314s Setting up libmpc3:amd64 (1.3.1-1build2) ... 314s Setting up autopoint (0.23.1-1) ... 314s Setting up autoconf (2.72-3ubuntu1) ... 314s Setting up python3-pluggy (1.5.0-1) ... 314s Setting up libubsan1:amd64 (15-20250222-0ubuntu1) ... 314s Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 314s Setting up dwz (0.15-1build6) ... 314s Setting up libhwasan0:amd64 (15-20250222-0ubuntu1) ... 314s Setting up libasan8:amd64 (15-20250222-0ubuntu1) ... 314s Setting up debugedit (1:5.1-2) ... 314s Setting up iconx (9.5.24a-2) ... 314s Setting up libtsan2:amd64 (15-20250222-0ubuntu1) ... 314s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 314s Setting up libisl23:amd64 (0.27-1) ... 314s Setting up noweb (2.13-1) ... 314s Setting up libcc1-0:amd64 (15-20250222-0ubuntu1) ... 314s Setting up liblsan0:amd64 (15-20250222-0ubuntu1) ... 314s Setting up libitm1:amd64 (15-20250222-0ubuntu1) ... 314s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 314s Setting up automake (1:1.17-3ubuntu1) ... 314s update-alternatives: using /usr/bin/automake-1.17 to provide /usr/bin/automake (automake) in auto mode 314s Setting up libfile-stripnondeterminism-perl (1.14.1-2) ... 314s Setting up gettext (0.23.1-1) ... 314s Setting up python3-pytest (8.3.5-1) ... 314s Setting up intltool-debian (0.35.0+20060710.6) ... 314s Setting up libpython3.13-dev:amd64 (3.13.2-2) ... 314s Setting up cpp-14-x86-64-linux-gnu (14.2.0-17ubuntu3) ... 314s Setting up libjs-sphinxdoc (8.1.3-4) ... 314s Setting up cpp-14 (14.2.0-17ubuntu3) ... 314s Setting up dh-strip-nondeterminism (1.14.1-2) ... 314s Setting up libgcc-14-dev:amd64 (14.2.0-17ubuntu3) ... 314s Setting up libstdc++-14-dev:amd64 (14.2.0-17ubuntu3) ... 314s Setting up cpp-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 314s Setting up libpython3-dev:amd64 (3.13.2-2) ... 314s Setting up python3.13-dev (3.13.2-2) ... 314s Setting up po-debconf (1.0.21+nmu1) ... 314s Setting up libpython3-all-dev:amd64 (3.13.2-2) ... 314s Setting up python3-dev (3.13.2-2) ... 314s Setting up cpp (4:14.2.0-1ubuntu1) ... 314s Setting up gcc-14-x86-64-linux-gnu (14.2.0-17ubuntu3) ... 314s Setting up python3-all-dev (3.13.2-2) ... 314s Setting up gcc-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 314s Setting up gcc-14 (14.2.0-17ubuntu3) ... 314s Setting up g++-14-x86-64-linux-gnu (14.2.0-17ubuntu3) ... 314s Setting up g++-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 314s Setting up g++-14 (14.2.0-17ubuntu3) ... 314s Setting up libtool (2.5.4-4) ... 314s Setting up gcc (4:14.2.0-1ubuntu1) ... 314s Setting up dh-autoreconf (20) ... 314s Setting up g++ (4:14.2.0-1ubuntu1) ... 314s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 314s Setting up build-essential (12.10ubuntu1) ... 314s Setting up debhelper (13.24.1ubuntu2) ... 314s Setting up pybuild-plugin-autopkgtest (6.20250308) ... 314s Processing triggers for install-info (7.1.1-1) ... 315s Processing triggers for libc-bin (2.41-1ubuntu2) ... 315s Processing triggers for man-db (2.13.0-1) ... 317s autopkgtest [21:40:27]: test pybuild-autopkgtest: pybuild-autopkgtest 317s autopkgtest [21:40:27]: test pybuild-autopkgtest: [----------------------- 317s pybuild-autopkgtest 318s I: pybuild base:311: cd /tmp/autopkgtest.iVy7Cx/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 318s ============================= test session starts ============================== 318s platform linux -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0 -- /usr/bin/python3.13 318s cachedir: .pytest_cache 318s rootdir: /tmp/autopkgtest.iVy7Cx/autopkgtest_tmp/build 318s plugins: typeguard-4.4.2 318s collecting ... collected 182 items 318s 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 318s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 318s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 318s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 318s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 318s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 318s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 318s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 318s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 318s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 318s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 318s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 318s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 318s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 318s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 318s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 318s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 318s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 318s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 318s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 318s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 318s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 318s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 318s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 318s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 318s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 318s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 318s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 318s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 318s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 318s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 318s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 318s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 318s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 318s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 318s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 318s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 318s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 318s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 318s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 318s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 318s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 318s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 318s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 318s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 318s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 318s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 318s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 318s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 318s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 318s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 318s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 318s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 319s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 319s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 319s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 319s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 319s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 319s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 319s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 319s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 319s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 319s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 319s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 319s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 319s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 319s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 319s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 319s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 319s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 319s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 319s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 319s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 319s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 319s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 319s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 319s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 319s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 319s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 319s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 319s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 319s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 319s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 319s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 319s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 319s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 319s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 319s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 319s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 319s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 319s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 319s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 319s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 319s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 319s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 324s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 331s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 336s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 337s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 337s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 337s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 337s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 337s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 337s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 338s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 338s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 338s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 338s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 338s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 339s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 339s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 339s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 339s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 339s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 340s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 340s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 340s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 340s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 340s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 340s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 340s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 340s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 340s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 341s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 342s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 342s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 343s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 343s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 344s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 345s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 345s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 346s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 347s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 347s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 348s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 349s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 349s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 350s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 350s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 353s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 358s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 360s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 363s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 366s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 369s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 373s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 376s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 380s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 383s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 386s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 389s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 392s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 392s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 394s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 397s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 400s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 404s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 406s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 409s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 412s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 416s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 420s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 423s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 426s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 429s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 432s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 435s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 438s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 438s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 438s 438s =============================== warnings summary =============================== 438s TestPyCIFRW.py: 18 warnings 438s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 438s 438s TestPyCIFRW.py: 10196 warnings 438s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 438s return numpy.matrix(input_arg),True 438s 438s TestPyCIFRW.py: 4975 warnings 438s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 438s return matrix(data, dtype=dtype, copy=False) 438s 438s TestPyCIFRW.py: 20 warnings 438s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 438s 438s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 438s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 120.25s (0:02:00) ===== 439s autopkgtest [21:42:29]: test pybuild-autopkgtest: -----------------------] 439s autopkgtest [21:42:29]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 439s pybuild-autopkgtest PASS 439s autopkgtest [21:42:29]: @@@@@@@@@@@@@@@@@@@@ summary 439s command1 PASS 439s pybuild-autopkgtest PASS 455s nova [W] Skipping flock for amd64 455s Creating nova instance adt-plucky-amd64-pycifrw-20250315-213510-juju-7f2275-prod-proposed-migration-environment-15-381327f2-ece2-417e-8b9b-2279d9488a3d from image adt/ubuntu-plucky-amd64-server-20250306.img (UUID 60d877d7-b74c-4f24-920d-f4570db0a338)... 455s nova [W] Timed out waiting for faa5e9bb-9e03-4470-9db3-1882516f6ffc to get deleted.